ethyl 2-[(1-benzylbenzimidazol-2-yl)amino]azepane-1-carboxylate

C23H28N4O2 — CID 67895902

IUPACethyl 2-[(1-benzylbenzimidazol-2-yl)amino]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCCCC1Nc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C23H28N4O2/c1-2-29-23(28)26-16-10-4-7-15-21(26)25-22-24-19-13-8-9-14-20(19)27(22)17-18-11-5-3-6-12-18/h3,5-6,8-9,11-14,21H,2,4,7,10,15-17H2,1H3,(H,24,25)
InChIKeyYOYTZUFSOWZPFW-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.86
Rot. Bonds5

About ethyl 2-[(1-benzylbenzimidazol-2-yl)amino]azepane-1-carboxylate

ethyl 2-[(1-benzylbenzimidazol-2-yl)amino]azepane-1-carboxylate (PubChem CID 67895902) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 2-[(1-benzylbenzimidazol-2-yl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-benzylbenzimidazol-2-yl)amino]azepane-1-carboxylate
PubChem CID67895902
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Nameethyl 2-[(1-benzylbenzimidazol-2-yl)amino]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCCCC1Nc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C23H28N4O2/c1-2-29-23(28)26-16-10-4-7-15-21(26)25-22-24-19-13-8-9-14-20(19)27(22)17-18-11-5-3-6-12-18/h3,5-6,8-9,11-14,21H,2,4,7,10,15-17H2,1H3,(H,24,25)
InChIKeyYOYTZUFSOWZPFW-UHFFFAOYSA-N
XLogP4.86
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-benzylbenzimidazol-2-yl)amino]azepane-1-carboxylate?
The IUPAC name of ethyl 2-[(1-benzylbenzimidazol-2-yl)amino]azepane-1-carboxylate (CID 67895902) is ethyl 2-[(1-benzylbenzimidazol-2-yl)amino]azepane-1-carboxylate.
What is the SMILES notation for ethyl 2-[(1-benzylbenzimidazol-2-yl)amino]azepane-1-carboxylate?
The canonical SMILES for ethyl 2-[(1-benzylbenzimidazol-2-yl)amino]azepane-1-carboxylate is CCOC(=O)N1CCCCCC1Nc1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of ethyl 2-[(1-benzylbenzimidazol-2-yl)amino]azepane-1-carboxylate?
The InChIKey is YOYTZUFSOWZPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-2-29-23(28)26-16-10-4-7-15-21(26)25-22-24-19-13-8-9-14-20(19)27(22)17-18-11-5-3-6-12-18/h3,5-6,8-9,11-14,21H,2,4,7,10,15-17H2,1H3,(H,24,25).
What are the key properties of ethyl 2-[(1-benzylbenzimidazol-2-yl)amino]azepane-1-carboxylate?
ethyl 2-[(1-benzylbenzimidazol-2-yl)amino]azepane-1-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-benzylbenzimidazol-2-yl)amino]azepane-1-carboxylate is sourced from PubChem (CID 67895902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).