1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea

C45H68N12O2 — CID 142295451

IUPAC1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea
SMILESCCCCCCN1C(C)CC(NCCNC)NC1NC(=O)Nc1ccc2ccc(CNCCCNC3CC(C)NC(NC(=O)Nc4ccc5ccccc5c4)N3)cc2c1
InChIInChI=1S/C45H68N12O2/c1-5-6-7-10-24-57-32(3)26-41(49-23-22-46-4)54-43(57)56-45(59)52-39-19-17-35-15-14-33(27-37(35)29-39)30-47-20-11-21-48-40-25-31(2)50-42(53-40)55-44(58)51-38-18-16-34-12-8-9-13-36(34)28-38/h8-9,12-19,27-29,31-32,40-43,46-50,53-54H,5-7,10-11,20-26,30H2,1-4H3,(H2,51,55,58)(H2,52,56,59)
InChIKeyCDXDWXYJIGRIGP-UHFFFAOYSA-N
MW809.12 g/mol
LogP5.27
Rot. Bonds20

About 1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea

1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea (PubChem CID 142295451) has the molecular formula C45H68N12O2 and a molecular weight of 809.12 g/mol. Its IUPAC name is 1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea.

Molecular Properties

Compound Name1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea
PubChem CID142295451
Molecular FormulaC45H68N12O2
Molecular Weight809.12 g/mol
Exact Mass808.56
IUPAC Name1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea
SMILESCCCCCCN1C(C)CC(NCCNC)NC1NC(=O)Nc1ccc2ccc(CNCCCNC3CC(C)NC(NC(=O)Nc4ccc5ccccc5c4)N3)cc2c1
InChIInChI=1S/C45H68N12O2/c1-5-6-7-10-24-57-32(3)26-41(49-23-22-46-4)54-43(57)56-45(59)52-39-19-17-35-15-14-33(27-37(35)29-39)30-47-20-11-21-48-40-25-31(2)50-42(53-40)55-44(58)51-38-18-16-34-12-8-9-13-36(34)28-38/h8-9,12-19,27-29,31-32,40-43,46-50,53-54H,5-7,10-11,20-26,30H2,1-4H3,(H2,51,55,58)(H2,52,56,59)
InChIKeyCDXDWXYJIGRIGP-UHFFFAOYSA-N
XLogP5.27
TPSA169.71 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.12
LogP ≤ 55.27
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea?
The IUPAC name of 1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea (CID 142295451) is 1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea.
What is the SMILES notation for 1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea?
The canonical SMILES for 1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea is CCCCCCN1C(C)CC(NCCNC)NC1NC(=O)Nc1ccc2ccc(CNCCCNC3CC(C)NC(NC(=O)Nc4ccc5ccccc5c4)N3)cc2c1.
What is the InChIKey of 1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea?
The InChIKey is CDXDWXYJIGRIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68N12O2/c1-5-6-7-10-24-57-32(3)26-41(49-23-22-46-4)54-43(57)56-45(59)52-39-19-17-35-15-14-33(27-37(35)29-39)30-47-20-11-21-48-40-25-31(2)50-42(53-40)55-44(58)51-38-18-16-34-12-8-9-13-36(34)28-38/h8-9,12-19,27-29,31-32,40-43,46-50,53-54H,5-7,10-11,20-26,30H2,1-4H3,(H2,51,55,58)(H2,52,56,59).
What are the key properties of 1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea?
1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea has a molecular weight of 809.12 g/mol, XLogP of 5.27, 20 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea is sourced from PubChem (CID 142295451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).