N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide

C28H30ClN3O3 — CID 17009735

IUPACN-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)c2nc3ccccc3n2CCCCOc2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C28H30ClN3O3/c1-19-18-23(14-15-24(19)29)35-17-7-6-16-32-26-9-5-4-8-25(26)31-27(32)20(2)30-28(33)21-10-12-22(34-3)13-11-21/h4-5,8-15,18,20H,6-7,16-17H2,1-3H3,(H,30,33)
InChIKeyQPWQZJIJPLGKAX-UHFFFAOYSA-N
MW492.02 g/mol
LogP6.36
Rot. Bonds10

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

N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide (PubChem CID 17009735) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
PubChem CID17009735
Molecular FormulaC28H30ClN3O3
Molecular Weight492.02 g/mol
Exact Mass491.20
IUPAC NameN-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)c2nc3ccccc3n2CCCCOc2ccc(Cl)c(C)c2)cc1
InChIInChI=1S/C28H30ClN3O3/c1-19-18-23(14-15-24(19)29)35-17-7-6-16-32-26-9-5-4-8-25(26)31-27(32)20(2)30-28(33)21-10-12-22(34-3)13-11-21/h4-5,8-15,18,20H,6-7,16-17H2,1-3H3,(H,30,33)
InChIKeyQPWQZJIJPLGKAX-UHFFFAOYSA-N
XLogP6.36
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965428
4-methoxy-N-[1-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009703
N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 16973543
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009740
N-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009723
N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972594
N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965481
N-[1-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009738
4-methoxy-N-[1-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009690
N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970030
4-methoxy-N-[1-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009725
N-[1-(1-heptylbenzimidazol-2-yl)ethyl]-4-methoxybenzamide
CID 17009628

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide (CID 17009735) is N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C)c2nc3ccccc3n2CCCCOc2ccc(Cl)c(C)c2)cc1.
What is the InChIKey of N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide?
The InChIKey is QPWQZJIJPLGKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-19-18-23(14-15-24(19)29)35-17-7-6-16-32-26-9-5-4-8-25(26)31-27(32)20(2)30-28(33)21-10-12-22(34-3)13-11-21/h4-5,8-15,18,20H,6-7,16-17H2,1-3H3,(H,30,33).
What are the key properties of N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide?
N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide has a molecular weight of 492.02 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 17009735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).