1-benzyl-6-chloro-N-[[3-(3-chloropropoxy)phenyl]methyl]benzimidazole-2-carboxamide

C25H23Cl2N3O2 — CID 139771554

IUPAC1-benzyl-6-chloro-N-[[3-(3-chloropropoxy)phenyl]methyl]benzimidazole-2-carboxamide
SMILESO=C(NCc1cccc(OCCCCl)c1)c1nc2ccc(Cl)cc2n1Cc1ccccc1
InChIInChI=1S/C25H23Cl2N3O2/c26-12-5-13-32-21-9-4-8-19(14-21)16-28-25(31)24-29-22-11-10-20(27)15-23(22)30(24)17-18-6-2-1-3-7-18/h1-4,6-11,14-15H,5,12-13,16-17H2,(H,28,31)
InChIKeySSHYAIYVJFLVMS-UHFFFAOYSA-N
MW468.38 g/mol
LogP5.68
Rot. Bonds9

About 1-benzyl-6-chloro-N-[[3-(3-chloropropoxy)phenyl]methyl]benzimidazole-2-carboxamide

1-benzyl-6-chloro-N-[[3-(3-chloropropoxy)phenyl]methyl]benzimidazole-2-carboxamide (PubChem CID 139771554) has the molecular formula C25H23Cl2N3O2 and a molecular weight of 468.38 g/mol. Its IUPAC name is 1-benzyl-6-chloro-N-[[3-(3-chloropropoxy)phenyl]methyl]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-6-chloro-N-[[3-(3-chloropropoxy)phenyl]methyl]benzimidazole-2-carboxamide
PubChem CID139771554
Molecular FormulaC25H23Cl2N3O2
Molecular Weight468.38 g/mol
Exact Mass467.12
IUPAC Name1-benzyl-6-chloro-N-[[3-(3-chloropropoxy)phenyl]methyl]benzimidazole-2-carboxamide
SMILESO=C(NCc1cccc(OCCCCl)c1)c1nc2ccc(Cl)cc2n1Cc1ccccc1
InChIInChI=1S/C25H23Cl2N3O2/c26-12-5-13-32-21-9-4-8-19(14-21)16-28-25(31)24-29-22-11-10-20(27)15-23(22)30(24)17-18-6-2-1-3-7-18/h1-4,6-11,14-15H,5,12-13,16-17H2,(H,28,31)
InChIKeySSHYAIYVJFLVMS-UHFFFAOYSA-N
XLogP5.68
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-6-chloro-N-[[2-(4-hydroxybutoxy)phenyl]methyl]benzimidazole-2-carboxamide
CID 139771555
1-benzyl-N-[[3-(4-bromobutanoylamino)phenyl]methyl]-6-chlorobenzimidazole-2-carboxamide
CID 139771552
N-[[3-[4-(3-phenylphenoxy)butoxy]phenyl]methyl]benzamide
CID 173183634
N-[1-(3-aminopropyl)indol-5-yl]-1-benzyl-6-chlorobenzimidazole-2-carboxamide
CID 19600385
1-[(4-chlorophenyl)methyl]-N-[(3-ethoxyphenyl)methyl]indazole-6-carboxamide
CID 53034345
N-[[3-[2-(4-phenoxyphenoxy)ethoxy]phenyl]methyl]benzamide
CID 173183648
1-benzyl-6-chloro-N-[2-[1-(2-imidazol-1-ylethyl)indol-3-yl]ethyl]benzimidazole-2-carboxamide
CID 147712717
1-benzyl-N-(2,5-diaminopentyl)-6-(4-methoxyphenyl)benzimidazole-2-carboxamide
CID 135324766
N-[(3-chlorophenyl)methyl]-3-methyl-4-oxoquinazoline-2-carboxamide
CID 39335309
6-chloro-1-(3-phenoxypropyl)benzimidazol-2-amine
CID 115470592
(1-benzyl-6-chlorobenzimidazol-2-yl)methanol
CID 46311001
N-[[3-(3-pyrrol-1-ylpropoxy)phenyl]methyl]quinoline-6-carboxamide
CID 59192260

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloro-N-[[3-(3-chloropropoxy)phenyl]methyl]benzimidazole-2-carboxamide?
The IUPAC name of 1-benzyl-6-chloro-N-[[3-(3-chloropropoxy)phenyl]methyl]benzimidazole-2-carboxamide (CID 139771554) is 1-benzyl-6-chloro-N-[[3-(3-chloropropoxy)phenyl]methyl]benzimidazole-2-carboxamide.
What is the SMILES notation for 1-benzyl-6-chloro-N-[[3-(3-chloropropoxy)phenyl]methyl]benzimidazole-2-carboxamide?
The canonical SMILES for 1-benzyl-6-chloro-N-[[3-(3-chloropropoxy)phenyl]methyl]benzimidazole-2-carboxamide is O=C(NCc1cccc(OCCCCl)c1)c1nc2ccc(Cl)cc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-chloro-N-[[3-(3-chloropropoxy)phenyl]methyl]benzimidazole-2-carboxamide?
The InChIKey is SSHYAIYVJFLVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O2/c26-12-5-13-32-21-9-4-8-19(14-21)16-28-25(31)24-29-22-11-10-20(27)15-23(22)30(24)17-18-6-2-1-3-7-18/h1-4,6-11,14-15H,5,12-13,16-17H2,(H,28,31).
What are the key properties of 1-benzyl-6-chloro-N-[[3-(3-chloropropoxy)phenyl]methyl]benzimidazole-2-carboxamide?
1-benzyl-6-chloro-N-[[3-(3-chloropropoxy)phenyl]methyl]benzimidazole-2-carboxamide has a molecular weight of 468.38 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-N-[[3-(3-chloropropoxy)phenyl]methyl]benzimidazole-2-carboxamide is sourced from PubChem (CID 139771554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).