[2-[2-aminoethyl-[1,2-bis(butylcarbamoyloxy)ethyl]amino]-2-(butylcarbamoyloxy)ethyl] N-butylcarbamate;dihydrochloride

C26H54Cl2N6O8 — CID 21156309

IUPAC[2-[2-aminoethyl-[1,2-bis(butylcarbamoyloxy)ethyl]amino]-2-(butylcarbamoyloxy)ethyl] N-butylcarbamate;dihydrochloride
SMILESCCCCNC(=O)OCC(OC(=O)NCCCC)N(CCN)C(COC(=O)NCCCC)OC(=O)NCCCC.Cl.Cl
InChIInChI=1S/C26H52N6O8.2ClH/c1-5-9-14-28-23(33)37-19-21(39-25(35)30-16-11-7-3)32(18-13-27)22(40-26(36)31-17-12-8-4)20-38-24(34)29-15-10-6-2;;/h21-22H,5-20,27H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36);2*1H
InChIKeyCNEQNEVHDIGGTA-UHFFFAOYSA-N
MW649.66 g/mol
LogP3.85
Rot. Bonds22

About [2-[2-aminoethyl-[1,2-bis(butylcarbamoyloxy)ethyl]amino]-2-(butylcarbamoyloxy)ethyl] N-butylcarbamate;dihydrochloride

[2-[2-aminoethyl-[1,2-bis(butylcarbamoyloxy)ethyl]amino]-2-(butylcarbamoyloxy)ethyl] N-butylcarbamate;dihydrochloride (PubChem CID 21156309) has the molecular formula C26H54Cl2N6O8 and a molecular weight of 649.66 g/mol. Its IUPAC name is [2-[2-aminoethyl-[1,2-bis(butylcarbamoyloxy)ethyl]amino]-2-(butylcarbamoyloxy)ethyl] N-butylcarbamate;dihydrochloride.

Molecular Properties

Compound Name[2-[2-aminoethyl-[1,2-bis(butylcarbamoyloxy)ethyl]amino]-2-(butylcarbamoyloxy)ethyl] N-butylcarbamate;dihydrochloride
PubChem CID21156309
Molecular FormulaC26H54Cl2N6O8
Molecular Weight649.66 g/mol
Exact Mass648.34
IUPAC Name[2-[2-aminoethyl-[1,2-bis(butylcarbamoyloxy)ethyl]amino]-2-(butylcarbamoyloxy)ethyl] N-butylcarbamate;dihydrochloride
SMILESCCCCNC(=O)OCC(OC(=O)NCCCC)N(CCN)C(COC(=O)NCCCC)OC(=O)NCCCC.Cl.Cl
InChIInChI=1S/C26H52N6O8.2ClH/c1-5-9-14-28-23(33)37-19-21(39-25(35)30-16-11-7-3)32(18-13-27)22(40-26(36)31-17-12-8-4)20-38-24(34)29-15-10-6-2;;/h21-22H,5-20,27H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36);2*1H
InChIKeyCNEQNEVHDIGGTA-UHFFFAOYSA-N
XLogP3.85
TPSA182.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.66
LogP ≤ 53.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-iodopropyl N-butylcarbamate
CID 175153431
[2-(butylcarbamoyloxy)-3-ethoxypropyl] N-butylcarbamate
CID 59499826
aminomethyl N-butylcarbamate
CID 139491046
hexan-3-yl N-(6-aminohexyl)carbamate
CID 89385882
2-(propan-2-yloxycarbonylamino)butyl N-butylcarbamate
CID 654802
2-trimethylsilylethyl N-butylcarbamate
CID 102394632
methyl N-[2-[bis[2-(butylcarbamoyloxy)ethyl]amino]ethyl]carbamate;hydrochloride
CID 88513482
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
3-(dimethylamino)pentyl N-butylcarbamate;dihydrochloride
CID 160545777
2-[2-aminoethyl(2,2-difluoroethyl)amino]-N-butylpropanamide
CID 107494579
ethyl N-[2-(butylcarbamoylamino)ethyl]carbamate
CID 108888216
1-(methylamino)propan-2-yl N-butylcarbamate
CID 79338018

Frequently Asked Questions

What is the IUPAC name of [2-[2-aminoethyl-[1,2-bis(butylcarbamoyloxy)ethyl]amino]-2-(butylcarbamoyloxy)ethyl] N-butylcarbamate;dihydrochloride?
The IUPAC name of [2-[2-aminoethyl-[1,2-bis(butylcarbamoyloxy)ethyl]amino]-2-(butylcarbamoyloxy)ethyl] N-butylcarbamate;dihydrochloride (CID 21156309) is [2-[2-aminoethyl-[1,2-bis(butylcarbamoyloxy)ethyl]amino]-2-(butylcarbamoyloxy)ethyl] N-butylcarbamate;dihydrochloride.
What is the SMILES notation for [2-[2-aminoethyl-[1,2-bis(butylcarbamoyloxy)ethyl]amino]-2-(butylcarbamoyloxy)ethyl] N-butylcarbamate;dihydrochloride?
The canonical SMILES for [2-[2-aminoethyl-[1,2-bis(butylcarbamoyloxy)ethyl]amino]-2-(butylcarbamoyloxy)ethyl] N-butylcarbamate;dihydrochloride is CCCCNC(=O)OCC(OC(=O)NCCCC)N(CCN)C(COC(=O)NCCCC)OC(=O)NCCCC.Cl.Cl.
What is the InChIKey of [2-[2-aminoethyl-[1,2-bis(butylcarbamoyloxy)ethyl]amino]-2-(butylcarbamoyloxy)ethyl] N-butylcarbamate;dihydrochloride?
The InChIKey is CNEQNEVHDIGGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N6O8.2ClH/c1-5-9-14-28-23(33)37-19-21(39-25(35)30-16-11-7-3)32(18-13-27)22(40-26(36)31-17-12-8-4)20-38-24(34)29-15-10-6-2;;/h21-22H,5-20,27H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36);2*1H.
What are the key properties of [2-[2-aminoethyl-[1,2-bis(butylcarbamoyloxy)ethyl]amino]-2-(butylcarbamoyloxy)ethyl] N-butylcarbamate;dihydrochloride?
[2-[2-aminoethyl-[1,2-bis(butylcarbamoyloxy)ethyl]amino]-2-(butylcarbamoyloxy)ethyl] N-butylcarbamate;dihydrochloride has a molecular weight of 649.66 g/mol, XLogP of 3.85, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-aminoethyl-[1,2-bis(butylcarbamoyloxy)ethyl]amino]-2-(butylcarbamoyloxy)ethyl] N-butylcarbamate;dihydrochloride is sourced from PubChem (CID 21156309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).