N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide

C27H28ClN3O2 — CID 16972594

IUPACN-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
SMILESCc1cc(OCCCn2c(C(C)NC(=O)Cc3ccccc3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C27H28ClN3O2/c1-19-17-22(13-14-23(19)28)33-16-8-15-31-25-12-7-6-11-24(25)30-27(31)20(2)29-26(32)18-21-9-4-3-5-10-21/h3-7,9-14,17,20H,8,15-16,18H2,1-2H3,(H,29,32)
InChIKeyBMWIFANRWRNQFI-UHFFFAOYSA-N
MW461.99 g/mol
LogP5.89
Rot. Bonds9

About N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide

N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide (PubChem CID 16972594) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
PubChem CID16972594
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC NameN-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
SMILESCc1cc(OCCCn2c(C(C)NC(=O)Cc3ccccc3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C27H28ClN3O2/c1-19-17-22(13-14-23(19)28)33-16-8-15-31-25-12-7-6-11-24(25)30-27(31)20(2)29-26(32)18-21-9-4-3-5-10-21/h3-7,9-14,17,20H,8,15-16,18H2,1-2H3,(H,29,32)
InChIKeyBMWIFANRWRNQFI-UHFFFAOYSA-N
XLogP5.89
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972593
N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970030
N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 16973543
N-[1-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972591
N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009735
N-[1-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972578
2-(4-chlorophenyl)-N-[1-[1-(4-phenoxybutyl)benzimidazol-2-yl]ethyl]acetamide
CID 16973092
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole
CID 16999141
N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide
CID 16968785
2-(4-chlorophenyl)-N-[1-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16973111
N-[1-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965428
N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]-2-phenoxyacetamide
CID 16971807

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide?
The IUPAC name of N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide (CID 16972594) is N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide.
What is the SMILES notation for N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide?
The canonical SMILES for N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide is Cc1cc(OCCCn2c(C(C)NC(=O)Cc3ccccc3)nc3ccccc32)ccc1Cl.
What is the InChIKey of N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide?
The InChIKey is BMWIFANRWRNQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c1-19-17-22(13-14-23(19)28)33-16-8-15-31-25-12-7-6-11-24(25)30-27(31)20(2)29-26(32)18-21-9-4-3-5-10-21/h3-7,9-14,17,20H,8,15-16,18H2,1-2H3,(H,29,32).
What are the key properties of N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide?
N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide has a molecular weight of 461.99 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide is sourced from PubChem (CID 16972594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).