2-chloro-N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide

C27H28ClN3O2 — CID 16967705

IUPAC2-chloro-N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
SMILESCc1cc(C)cc(OCCCn2c(C(C)NC(=O)c3ccccc3Cl)nc3ccccc32)c1
InChIInChI=1S/C27H28ClN3O2/c1-18-15-19(2)17-21(16-18)33-14-8-13-31-25-12-7-6-11-24(25)30-26(31)20(3)29-27(32)22-9-4-5-10-23(22)28/h4-7,9-12,15-17,20H,8,13-14H2,1-3H3,(H,29,32)
InChIKeyZOLWTVVSQBGBTG-UHFFFAOYSA-N
MW461.99 g/mol
LogP6.27
Rot. Bonds8

About 2-chloro-N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide

2-chloro-N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16967705) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is 2-chloro-N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
PubChem CID16967705
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC Name2-chloro-N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
SMILESCc1cc(C)cc(OCCCn2c(C(C)NC(=O)c3ccccc3Cl)nc3ccccc32)c1
InChIInChI=1S/C27H28ClN3O2/c1-18-15-19(2)17-21(16-18)33-14-8-13-31-25-12-7-6-11-24(25)30-26(31)20(3)29-27(32)22-9-4-5-10-23(22)28/h4-7,9-12,15-17,20H,8,13-14H2,1-3H3,(H,29,32)
InChIKeyZOLWTVVSQBGBTG-UHFFFAOYSA-N
XLogP6.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 56.27
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-[1-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967678
2-chloro-N-[1-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967682
2-chloro-N-[1-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967691
N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-4-carboxamide
CID 16965453
2-chloro-N-[1-(1-hexadecylbenzimidazol-2-yl)ethyl]benzamide
CID 16967636
N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide
CID 16969089
N-[1-[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide
CID 16963863
N-[1-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967574
N-[1-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]propanamide
CID 16968611
3-chloro-N-[1-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010498
4-methyl-N-[1-[1-(3-phenoxypropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16967236
N-[1-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16968171

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (CID 16967705) is 2-chloro-N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is Cc1cc(C)cc(OCCCn2c(C(C)NC(=O)c3ccccc3Cl)nc3ccccc32)c1.
What is the InChIKey of 2-chloro-N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?
The InChIKey is ZOLWTVVSQBGBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c1-18-15-19(2)17-21(16-18)33-14-8-13-31-25-12-7-6-11-24(25)30-26(31)20(3)29-27(32)22-9-4-5-10-23(22)28/h4-7,9-12,15-17,20H,8,13-14H2,1-3H3,(H,29,32).
What are the key properties of 2-chloro-N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?
2-chloro-N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 461.99 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16967705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).