3-[1-(3-chlorophenyl)-5-(cyclooctanecarbonyl)benzimidazol-2-yl]propanamide

C25H28ClN3O2 — CID 167015755

IUPAC3-[1-(3-chlorophenyl)-5-(cyclooctanecarbonyl)benzimidazol-2-yl]propanamide
SMILESNC(=O)CCc1nc2cc(C(=O)C3CCCCCCC3)ccc2n1-c1cccc(Cl)c1
InChIInChI=1S/C25H28ClN3O2/c26-19-9-6-10-20(16-19)29-22-12-11-18(15-21(22)28-24(29)14-13-23(27)30)25(31)17-7-4-2-1-3-5-8-17/h6,9-12,15-17H,1-5,7-8,13-14H2,(H2,27,30)
InChIKeyPCPRBDZDRUNPJS-UHFFFAOYSA-N
MW437.97 g/mol
LogP5.64
Rot. Bonds6

About 3-[1-(3-chlorophenyl)-5-(cyclooctanecarbonyl)benzimidazol-2-yl]propanamide

3-[1-(3-chlorophenyl)-5-(cyclooctanecarbonyl)benzimidazol-2-yl]propanamide (PubChem CID 167015755) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 3-[1-(3-chlorophenyl)-5-(cyclooctanecarbonyl)benzimidazol-2-yl]propanamide.

Molecular Properties

Compound Name3-[1-(3-chlorophenyl)-5-(cyclooctanecarbonyl)benzimidazol-2-yl]propanamide
PubChem CID167015755
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name3-[1-(3-chlorophenyl)-5-(cyclooctanecarbonyl)benzimidazol-2-yl]propanamide
SMILESNC(=O)CCc1nc2cc(C(=O)C3CCCCCCC3)ccc2n1-c1cccc(Cl)c1
InChIInChI=1S/C25H28ClN3O2/c26-19-9-6-10-20(16-19)29-22-12-11-18(15-21(22)28-24(29)14-13-23(27)30)25(31)17-7-4-2-1-3-5-8-17/h6,9-12,15-17H,1-5,7-8,13-14H2,(H2,27,30)
InChIKeyPCPRBDZDRUNPJS-UHFFFAOYSA-N
XLogP5.64
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chlorophenyl)-5-(cyclooctanecarbonyl)benzimidazol-2-yl]propanamide?
The IUPAC name of 3-[1-(3-chlorophenyl)-5-(cyclooctanecarbonyl)benzimidazol-2-yl]propanamide (CID 167015755) is 3-[1-(3-chlorophenyl)-5-(cyclooctanecarbonyl)benzimidazol-2-yl]propanamide.
What is the SMILES notation for 3-[1-(3-chlorophenyl)-5-(cyclooctanecarbonyl)benzimidazol-2-yl]propanamide?
The canonical SMILES for 3-[1-(3-chlorophenyl)-5-(cyclooctanecarbonyl)benzimidazol-2-yl]propanamide is NC(=O)CCc1nc2cc(C(=O)C3CCCCCCC3)ccc2n1-c1cccc(Cl)c1.
What is the InChIKey of 3-[1-(3-chlorophenyl)-5-(cyclooctanecarbonyl)benzimidazol-2-yl]propanamide?
The InChIKey is PCPRBDZDRUNPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c26-19-9-6-10-20(16-19)29-22-12-11-18(15-21(22)28-24(29)14-13-23(27)30)25(31)17-7-4-2-1-3-5-8-17/h6,9-12,15-17H,1-5,7-8,13-14H2,(H2,27,30).
What are the key properties of 3-[1-(3-chlorophenyl)-5-(cyclooctanecarbonyl)benzimidazol-2-yl]propanamide?
3-[1-(3-chlorophenyl)-5-(cyclooctanecarbonyl)benzimidazol-2-yl]propanamide has a molecular weight of 437.97 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chlorophenyl)-5-(cyclooctanecarbonyl)benzimidazol-2-yl]propanamide is sourced from PubChem (CID 167015755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).