2-[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-dicyclohexylacetamide

C30H37ClN4O3 — CID 16971223

IUPAC2-[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-dicyclohexylacetamide
SMILESO=C(COc1ccc(Cl)cc1)NCc1nc2ccccc2n1CC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C30H37ClN4O3/c31-22-15-17-25(18-16-22)38-21-29(36)32-19-28-33-26-13-7-8-14-27(26)34(28)20-30(37)35(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h7-8,13-18,23-24H,1-6,9-12,19-21H2,(H,32,36)
InChIKeyXFDIFPPJGVPYOI-UHFFFAOYSA-N
MW537.10 g/mol
LogP5.88
Rot. Bonds9

About 2-[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-dicyclohexylacetamide

2-[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-dicyclohexylacetamide (PubChem CID 16971223) has the molecular formula C30H37ClN4O3 and a molecular weight of 537.10 g/mol. Its IUPAC name is 2-[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-dicyclohexylacetamide.

Molecular Properties

Compound Name2-[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-dicyclohexylacetamide
PubChem CID16971223
Molecular FormulaC30H37ClN4O3
Molecular Weight537.10 g/mol
Exact Mass536.26
IUPAC Name2-[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-dicyclohexylacetamide
SMILESO=C(COc1ccc(Cl)cc1)NCc1nc2ccccc2n1CC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C30H37ClN4O3/c31-22-15-17-25(18-16-22)38-21-29(36)32-19-28-33-26-13-7-8-14-27(26)34(28)20-30(37)35(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h7-8,13-18,23-24H,1-6,9-12,19-21H2,(H,32,36)
InChIKeyXFDIFPPJGVPYOI-UHFFFAOYSA-N
XLogP5.88
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.10
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide
CID 16970743
2-chloro-N-[[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]benzamide
CID 17007564
N,N-dicyclohexyl-2-[2-(phenoxymethyl)benzimidazol-1-yl]acetamide
CID 16997064
N-[[1-[2-(dicyclohexylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-2-ethylbutanamide
CID 17006501
2-[2-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]benzimidazol-1-yl]-N,N-diethylacetamide
CID 16986503
2-(4-chlorophenoxy)-N-[(1-pentylbenzimidazol-2-yl)methyl]acetamide
CID 16971076
2-[2-[5-[[2-(4-chlorophenoxy)acetyl]amino]pentyl]benzimidazol-1-yl]-N,N-diethylacetamide
CID 16993286
2-(4-chlorophenoxy)-N-[(1-octylbenzimidazol-2-yl)methyl]acetamide
CID 16971079
2-(4-chlorophenoxy)-N-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]acetamide
CID 16971102
2-[2-(2-acetamidoethyl)benzimidazol-1-yl]-N,N-dicyclohexylacetamide
CID 16974247
N-benzyl-N-cyclohexyl-2-[2-[[(2-methoxyacetyl)amino]methyl]benzimidazol-1-yl]acetamide
CID 17006639
2-[2-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 16978893

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-dicyclohexylacetamide?
The IUPAC name of 2-[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-dicyclohexylacetamide (CID 16971223) is 2-[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-dicyclohexylacetamide.
What is the SMILES notation for 2-[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-dicyclohexylacetamide?
The canonical SMILES for 2-[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-dicyclohexylacetamide is O=C(COc1ccc(Cl)cc1)NCc1nc2ccccc2n1CC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-dicyclohexylacetamide?
The InChIKey is XFDIFPPJGVPYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O3/c31-22-15-17-25(18-16-22)38-21-29(36)32-19-28-33-26-13-7-8-14-27(26)34(28)20-30(37)35(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h7-8,13-18,23-24H,1-6,9-12,19-21H2,(H,32,36).
What are the key properties of 2-[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-dicyclohexylacetamide?
2-[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-dicyclohexylacetamide has a molecular weight of 537.10 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzimidazol-1-yl]-N,N-dicyclohexylacetamide is sourced from PubChem (CID 16971223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).