1-[2-[bis[2-(methylcarbamoylamino)ethyl]amino]ethyl]-3-methylurea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(2H-tetrazol-5-yl)urea;1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;2-[bis[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate

C66H127N49O20 — CID 160620141

IUPAC1-[2-[bis[2-(methylcarbamoylamino)ethyl]amino]ethyl]-3-methylurea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(2H-tetrazol-5-yl)urea;1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;2-[bis[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate
SMILESCNC(=O)NCCN(CCN(CCN(CCNC(=O)NC)C(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1.CNC(=O)NCCN(CCNC(=O)NC)C(=O)Nc1ncn[nH]1.CNC(=O)NCCN(CCNC(=O)NC)C(=O)Nc1nn[nH]n1.CNC(=O)NCCN(CCNC(=O)NC)CCNC(=O)NC.CNC(=O)OCCN(CCOC(=O)NC)CCOC(=O)NC
InChIInChI=1S/C21H35N19O5.C12H27N7O3.C12H24N4O6.C11H21N9O3.C10H20N10O3/c1-22-17(41)24-3-5-38(19(43)32-14-26-11-29-35-14)7-9-40(21(45)34-16-28-13-31-37-16)10-8-39(6-4-25-18(42)23-2)20(44)33-15-27-12-30-36-15;1-13-10(20)16-4-7-19(8-5-17-11(21)14-2)9-6-18-12(22)15-3;1-13-10(17)20-7-4-16(5-8-21-11(18)14-2)6-9-22-12(19)15-3;1-12-9(21)14-3-5-20(6-4-15-10(22)13-2)11(23)18-8-16-7-17-19-8;1-11-8(21)13-3-5-20(6-4-14-9(22)12-2)10(23)15-7-16-18-19-17-7/h11-13H,3-10H2,1-2H3,(H2,22,24,41)(H2,23,25,42)(H2,26,29,32,35,43)(H2,27,30,33,36,44)(H2,28,31,34,37,45);4-9H2,1-3H3,(H2,13,16,20)(H2,14,17,21)(H2,15,18,22);4-9H2,1-3H3,(H,13,17)(H,14,18)(H,15,19);7H,3-6H2,1-2H3,(H2,12,14,21)(H2,13,15,22)(H2,16,17,18,19,23);3-6H2,1-2H3,(H2,11,13,21)(H2,12,14,22)(H2,15,16,17,18,19,23)
InChIKeyRGPGWGUKERSACX-UHFFFAOYSA-N
MW1927.06 g/mol
LogP-8.38
Rot. Bonds47

About 1-[2-[bis[2-(methylcarbamoylamino)ethyl]amino]ethyl]-3-methylurea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(2H-tetrazol-5-yl)urea;1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;2-[bis[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate

1-[2-[bis[2-(methylcarbamoylamino)ethyl]amino]ethyl]-3-methylurea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(2H-tetrazol-5-yl)urea;1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;2-[bis[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate (PubChem CID 160620141) has the molecular formula C66H127N49O20 and a molecular weight of 1927.06 g/mol. Its IUPAC name is 1-[2-[bis[2-(methylcarbamoylamino)ethyl]amino]ethyl]-3-methylurea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(2H-tetrazol-5-yl)urea;1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;2-[bis[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate.

Molecular Properties

Compound Name1-[2-[bis[2-(methylcarbamoylamino)ethyl]amino]ethyl]-3-methylurea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(2H-tetrazol-5-yl)urea;1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;2-[bis[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate
PubChem CID160620141
Molecular FormulaC66H127N49O20
Molecular Weight1927.06 g/mol
Exact Mass1926.04
IUPAC Name1-[2-[bis[2-(methylcarbamoylamino)ethyl]amino]ethyl]-3-methylurea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(2H-tetrazol-5-yl)urea;1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;2-[bis[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate
SMILESCNC(=O)NCCN(CCN(CCN(CCNC(=O)NC)C(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1.CNC(=O)NCCN(CCNC(=O)NC)C(=O)Nc1ncn[nH]1.CNC(=O)NCCN(CCNC(=O)NC)C(=O)Nc1nn[nH]n1.CNC(=O)NCCN(CCNC(=O)NC)CCNC(=O)NC.CNC(=O)OCCN(CCOC(=O)NC)CCOC(=O)NC
InChIInChI=1S/C21H35N19O5.C12H27N7O3.C12H24N4O6.C11H21N9O3.C10H20N10O3/c1-22-17(41)24-3-5-38(19(43)32-14-26-11-29-35-14)7-9-40(21(45)34-16-28-13-31-37-16)10-8-39(6-4-25-18(42)23-2)20(44)33-15-27-12-30-36-15;1-13-10(20)16-4-7-19(8-5-17-11(21)14-2)9-6-18-12(22)15-3;1-13-10(17)20-7-4-16(5-8-21-11(18)14-2)6-9-22-12(19)15-3;1-12-9(21)14-3-5-20(6-4-15-10(22)13-2)11(23)18-8-16-7-17-19-8;1-11-8(21)13-3-5-20(6-4-14-9(22)12-2)10(23)15-7-16-18-19-17-7/h11-13H,3-10H2,1-2H3,(H2,22,24,41)(H2,23,25,42)(H2,26,29,32,35,43)(H2,27,30,33,36,44)(H2,28,31,34,37,45);4-9H2,1-3H3,(H2,13,16,20)(H2,14,17,21)(H2,15,18,22);4-9H2,1-3H3,(H,13,17)(H,14,18)(H,15,19);7H,3-6H2,1-2H3,(H2,12,14,21)(H2,13,15,22)(H2,16,17,18,19,23);3-6H2,1-2H3,(H2,11,13,21)(H2,12,14,22)(H2,15,16,17,18,19,23)
InChIKeyRGPGWGUKERSACX-UHFFFAOYSA-N
XLogP-8.38
TPSA874.08 Ų
H-Bond Donors31
H-Bond Acceptors33
Rotatable Bonds47
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001927.06
LogP ≤ 5-8.38
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-[2-[bis[2-(methylcarbamoylamino)ethyl]amino]ethyl]-3-methylurea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(2H-tetrazol-5-yl)urea;1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;2-[bis[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[2-(methylcarbamoylamino)ethyl]amino]ethyl]-3-methylurea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(2H-tetrazol-5-yl)urea;1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;2-[bis[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate?
The IUPAC name of 1-[2-[bis[2-(methylcarbamoylamino)ethyl]amino]ethyl]-3-methylurea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(2H-tetrazol-5-yl)urea;1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;2-[bis[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate (CID 160620141) is 1-[2-[bis[2-(methylcarbamoylamino)ethyl]amino]ethyl]-3-methylurea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(2H-tetrazol-5-yl)urea;1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;2-[bis[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate.
What is the SMILES notation for 1-[2-[bis[2-(methylcarbamoylamino)ethyl]amino]ethyl]-3-methylurea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(2H-tetrazol-5-yl)urea;1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;2-[bis[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate?
The canonical SMILES for 1-[2-[bis[2-(methylcarbamoylamino)ethyl]amino]ethyl]-3-methylurea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(2H-tetrazol-5-yl)urea;1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;2-[bis[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate is CNC(=O)NCCN(CCN(CCN(CCNC(=O)NC)C(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1)C(=O)Nc1ncn[nH]1.CNC(=O)NCCN(CCNC(=O)NC)C(=O)Nc1ncn[nH]1.CNC(=O)NCCN(CCNC(=O)NC)C(=O)Nc1nn[nH]n1.CNC(=O)NCCN(CCNC(=O)NC)CCNC(=O)NC.CNC(=O)OCCN(CCOC(=O)NC)CCOC(=O)NC.
What is the InChIKey of 1-[2-[bis[2-(methylcarbamoylamino)ethyl]amino]ethyl]-3-methylurea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(2H-tetrazol-5-yl)urea;1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;2-[bis[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate?
The InChIKey is RGPGWGUKERSACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N19O5.C12H27N7O3.C12H24N4O6.C11H21N9O3.C10H20N10O3/c1-22-17(41)24-3-5-38(19(43)32-14-26-11-29-35-14)7-9-40(21(45)34-16-28-13-31-37-16)10-8-39(6-4-25-18(42)23-2)20(44)33-15-27-12-30-36-15;1-13-10(20)16-4-7-19(8-5-17-11(21)14-2)9-6-18-12(22)15-3;1-13-10(17)20-7-4-16(5-8-21-11(18)14-2)6-9-22-12(19)15-3;1-12-9(21)14-3-5-20(6-4-15-10(22)13-2)11(23)18-8-16-7-17-19-8;1-11-8(21)13-3-5-20(6-4-14-9(22)12-2)10(23)15-7-16-18-19-17-7/h11-13H,3-10H2,1-2H3,(H2,22,24,41)(H2,23,25,42)(H2,26,29,32,35,43)(H2,27,30,33,36,44)(H2,28,31,34,37,45);4-9H2,1-3H3,(H2,13,16,20)(H2,14,17,21)(H2,15,18,22);4-9H2,1-3H3,(H,13,17)(H,14,18)(H,15,19);7H,3-6H2,1-2H3,(H2,12,14,21)(H2,13,15,22)(H2,16,17,18,19,23);3-6H2,1-2H3,(H2,11,13,21)(H2,12,14,22)(H2,15,16,17,18,19,23).
What are the key properties of 1-[2-[bis[2-(methylcarbamoylamino)ethyl]amino]ethyl]-3-methylurea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(2H-tetrazol-5-yl)urea;1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;2-[bis[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate?
1-[2-[bis[2-(methylcarbamoylamino)ethyl]amino]ethyl]-3-methylurea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(2H-tetrazol-5-yl)urea;1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;2-[bis[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate has a molecular weight of 1927.06 g/mol, XLogP of -8.38, 47 rotatable bonds, 31 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[2-(methylcarbamoylamino)ethyl]amino]ethyl]-3-methylurea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(2H-tetrazol-5-yl)urea;1,1-bis[2-[2-(methylcarbamoylamino)ethyl-(1H-1,2,4-triazol-5-ylcarbamoyl)amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea;2-[bis[2-(methylcarbamoyloxy)ethyl]amino]ethyl N-methylcarbamate is sourced from PubChem (CID 160620141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).