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

C27H28ClN3O2 — CID 16982406

IUPACN-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
SMILESCc1cc(OCCn2c(CCCNC(=O)c3ccccc3C)nc3ccccc32)ccc1Cl
InChIInChI=1S/C27H28ClN3O2/c1-19-8-3-4-9-22(19)27(32)29-15-7-12-26-30-24-10-5-6-11-25(24)31(26)16-17-33-21-13-14-23(28)20(2)18-21/h3-6,8-11,13-14,18H,7,12,15-17H2,1-2H3,(H,29,32)
InChIKeyKSRANNPZQUVLAM-UHFFFAOYSA-N
MW461.99 g/mol
LogP5.75
Rot. Bonds9

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

N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide (PubChem CID 16982406) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
PubChem CID16982406
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC NameN-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
SMILESCc1cc(OCCn2c(CCCNC(=O)c3ccccc3C)nc3ccccc32)ccc1Cl
InChIInChI=1S/C27H28ClN3O2/c1-19-8-3-4-9-22(19)27(32)29-15-7-12-26-30-24-10-5-6-11-25(24)31(26)16-17-33-21-13-14-23(28)20(2)18-21/h3-6,8-11,13-14,18H,7,12,15-17H2,1-2H3,(H,29,32)
InChIKeyKSRANNPZQUVLAM-UHFFFAOYSA-N
XLogP5.75
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 ≤ 55.75
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

2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16982786
N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 16982436
2-chloro-N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16989875
N-[3-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 16982404
N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-methoxybenzamide
CID 16982940
N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]pyridine-4-carboxamide
CID 16966076
N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16980598
N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16975960
2-methyl-N-[5-[1-(2-phenoxyethyl)benzimidazol-2-yl]pentyl]benzamide
CID 16989479
N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide
CID 16976272
N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide
CID 16988523
N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
CID 16988847

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide?
The IUPAC name of N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide (CID 16982406) is N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide is Cc1cc(OCCn2c(CCCNC(=O)c3ccccc3C)nc3ccccc32)ccc1Cl.
What is the InChIKey of N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide?
The InChIKey is KSRANNPZQUVLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c1-19-8-3-4-9-22(19)27(32)29-15-7-12-26-30-24-10-5-6-11-25(24)31(26)16-17-33-21-13-14-23(28)20(2)18-21/h3-6,8-11,13-14,18H,7,12,15-17H2,1-2H3,(H,29,32).
What are the key properties of N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide?
N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide has a molecular weight of 461.99 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-methylbenzamide is sourced from PubChem (CID 16982406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).