N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide

C30H34ClN3O2 — CID 16986113

IUPACN-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide
SMILESCc1cc(OCCCCn2c(CCCNC(=O)CCc3ccccc3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C30H34ClN3O2/c1-23-22-25(16-17-26(23)31)36-21-8-7-20-34-28-13-6-5-12-27(28)33-29(34)14-9-19-32-30(35)18-15-24-10-3-2-4-11-24/h2-6,10-13,16-17,22H,7-9,14-15,18-21H2,1H3,(H,32,35)
InChIKeyTVTNCNNKSVAPBJ-UHFFFAOYSA-N
MW504.07 g/mol
LogP6.54
Rot. Bonds13

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

N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide (PubChem CID 16986113) has the molecular formula C30H34ClN3O2 and a molecular weight of 504.07 g/mol. Its IUPAC name is N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide
PubChem CID16986113
Molecular FormulaC30H34ClN3O2
Molecular Weight504.07 g/mol
Exact Mass503.23
IUPAC NameN-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide
SMILESCc1cc(OCCCCn2c(CCCNC(=O)CCc3ccccc3)nc3ccccc32)ccc1Cl
InChIInChI=1S/C30H34ClN3O2/c1-23-22-25(16-17-26(23)31)36-21-8-7-20-34-28-13-6-5-12-27(28)33-29(34)14-9-19-32-30(35)18-15-24-10-3-2-4-11-24/h2-6,10-13,16-17,22H,7-9,14-15,18-21H2,1H3,(H,32,35)
InChIKeyTVTNCNNKSVAPBJ-UHFFFAOYSA-N
XLogP6.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.07
LogP ≤ 56.54
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-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2-(2-chlorophenyl)acetamide
CID 16985303
N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
CID 16981501
N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16980598
2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16982786
(Z)-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide
CID 16987142
N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987931
N-[5-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide
CID 16993601
(Z)-N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide
CID 16987113
N-[5-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
CID 16993436
N-[5-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pentyl]-3-phenylpropanamide
CID 16992610
N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-phenylphenyl)acetamide
CID 16979968
N-[3-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide
CID 16986079

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide?
The IUPAC name of N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide (CID 16986113) is N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide.
What is the SMILES notation for N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide?
The canonical SMILES for N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide is Cc1cc(OCCCCn2c(CCCNC(=O)CCc3ccccc3)nc3ccccc32)ccc1Cl.
What is the InChIKey of N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide?
The InChIKey is TVTNCNNKSVAPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O2/c1-23-22-25(16-17-26(23)31)36-21-8-7-20-34-28-13-6-5-12-27(28)33-29(34)14-9-19-32-30(35)18-15-24-10-3-2-4-11-24/h2-6,10-13,16-17,22H,7-9,14-15,18-21H2,1H3,(H,32,35).
What are the key properties of N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide?
N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide has a molecular weight of 504.07 g/mol, XLogP of 6.54, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide is sourced from PubChem (CID 16986113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).