ethyl 3-[[4-[[cyclohexyl-(6-methoxy-1-methylbenzimidazol-2-yl)methyl]amino]benzoyl]-methylamino]propanoate

C29H38N4O4 — CID 66779051

IUPACethyl 3-[[4-[[cyclohexyl-(6-methoxy-1-methylbenzimidazol-2-yl)methyl]amino]benzoyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(NC(c2nc3ccc(OC)cc3n2C)C2CCCCC2)cc1
InChIInChI=1S/C29H38N4O4/c1-5-37-26(34)17-18-32(2)29(35)21-11-13-22(14-12-21)30-27(20-9-7-6-8-10-20)28-31-24-16-15-23(36-4)19-25(24)33(28)3/h11-16,19-20,27,30H,5-10,17-18H2,1-4H3
InChIKeyWCECHWHVPCVOJS-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.34
Rot. Bonds10

About ethyl 3-[[4-[[cyclohexyl-(6-methoxy-1-methylbenzimidazol-2-yl)methyl]amino]benzoyl]-methylamino]propanoate

ethyl 3-[[4-[[cyclohexyl-(6-methoxy-1-methylbenzimidazol-2-yl)methyl]amino]benzoyl]-methylamino]propanoate (PubChem CID 66779051) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is ethyl 3-[[4-[[cyclohexyl-(6-methoxy-1-methylbenzimidazol-2-yl)methyl]amino]benzoyl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[cyclohexyl-(6-methoxy-1-methylbenzimidazol-2-yl)methyl]amino]benzoyl]-methylamino]propanoate
PubChem CID66779051
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Nameethyl 3-[[4-[[cyclohexyl-(6-methoxy-1-methylbenzimidazol-2-yl)methyl]amino]benzoyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(NC(c2nc3ccc(OC)cc3n2C)C2CCCCC2)cc1
InChIInChI=1S/C29H38N4O4/c1-5-37-26(34)17-18-32(2)29(35)21-11-13-22(14-12-21)30-27(20-9-7-6-8-10-20)28-31-24-16-15-23(36-4)19-25(24)33(28)3/h11-16,19-20,27,30H,5-10,17-18H2,1-4H3
InChIKeyWCECHWHVPCVOJS-UHFFFAOYSA-N
XLogP5.34
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[cyclohexyl-(6-methoxy-1-methylbenzimidazol-2-yl)methyl]amino]benzoyl]-methylamino]propanoate?
The IUPAC name of ethyl 3-[[4-[[cyclohexyl-(6-methoxy-1-methylbenzimidazol-2-yl)methyl]amino]benzoyl]-methylamino]propanoate (CID 66779051) is ethyl 3-[[4-[[cyclohexyl-(6-methoxy-1-methylbenzimidazol-2-yl)methyl]amino]benzoyl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[cyclohexyl-(6-methoxy-1-methylbenzimidazol-2-yl)methyl]amino]benzoyl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[cyclohexyl-(6-methoxy-1-methylbenzimidazol-2-yl)methyl]amino]benzoyl]-methylamino]propanoate is CCOC(=O)CCN(C)C(=O)c1ccc(NC(c2nc3ccc(OC)cc3n2C)C2CCCCC2)cc1.
What is the InChIKey of ethyl 3-[[4-[[cyclohexyl-(6-methoxy-1-methylbenzimidazol-2-yl)methyl]amino]benzoyl]-methylamino]propanoate?
The InChIKey is WCECHWHVPCVOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-5-37-26(34)17-18-32(2)29(35)21-11-13-22(14-12-21)30-27(20-9-7-6-8-10-20)28-31-24-16-15-23(36-4)19-25(24)33(28)3/h11-16,19-20,27,30H,5-10,17-18H2,1-4H3.
What are the key properties of ethyl 3-[[4-[[cyclohexyl-(6-methoxy-1-methylbenzimidazol-2-yl)methyl]amino]benzoyl]-methylamino]propanoate?
ethyl 3-[[4-[[cyclohexyl-(6-methoxy-1-methylbenzimidazol-2-yl)methyl]amino]benzoyl]-methylamino]propanoate has a molecular weight of 506.65 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[cyclohexyl-(6-methoxy-1-methylbenzimidazol-2-yl)methyl]amino]benzoyl]-methylamino]propanoate is sourced from PubChem (CID 66779051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).