3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide

C33H48ClN3O — CID 17008230

IUPAC3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide
SMILESCCCCCCCCCCCCCCCCCCn1c(CNC(=O)c2cccc(Cl)c2)nc2ccccc21
InChIInChI=1S/C33H48ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-37-31-24-18-17-23-30(31)36-32(37)27-35-33(38)28-21-20-22-29(34)26-28/h17-18,20-24,26H,2-16,19,25,27H2,1H3,(H,35,38)
InChIKeyFGETWINQDDELGQ-UHFFFAOYSA-N
MW538.22 g/mol
LogP9.88
Rot. Bonds20

About 3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide

3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide (PubChem CID 17008230) has the molecular formula C33H48ClN3O and a molecular weight of 538.22 g/mol. Its IUPAC name is 3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide
PubChem CID17008230
Molecular FormulaC33H48ClN3O
Molecular Weight538.22 g/mol
Exact Mass537.35
IUPAC Name3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide
SMILESCCCCCCCCCCCCCCCCCCn1c(CNC(=O)c2cccc(Cl)c2)nc2ccccc21
InChIInChI=1S/C33H48ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-37-31-24-18-17-23-30(31)36-32(37)27-35-33(38)28-21-20-22-29(34)26-28/h17-18,20-24,26H,2-16,19,25,27H2,1H3,(H,35,38)
InChIKeyFGETWINQDDELGQ-UHFFFAOYSA-N
XLogP9.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.22
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-[2-(1-decylbenzimidazol-2-yl)ethyl]benzamide
CID 16977909
3-chloro-N-[3-(1-octylbenzimidazol-2-yl)propyl]benzamide
CID 16983472
3-methoxy-N-[(1-octylbenzimidazol-2-yl)methyl]benzamide
CID 17007901
3-chloro-N-[[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008310
3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17008370
4-methyl-N-[(1-octylbenzimidazol-2-yl)methyl]benzamide
CID 17007109
N-[(1-octadecylbenzimidazol-2-yl)methyl]pyridine-4-carboxamide
CID 16965544
4-methyl-N-[(1-undecylbenzimidazol-2-yl)methyl]benzamide
CID 17007112
N-[(1-undecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 16963921
N-[(1-hexadecylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 16963923
N-[(1-decylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 16963920
3-chloro-N-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]methyl]benzamide
CID 17008255

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide?
The IUPAC name of 3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide (CID 17008230) is 3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide?
The canonical SMILES for 3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide is CCCCCCCCCCCCCCCCCCn1c(CNC(=O)c2cccc(Cl)c2)nc2ccccc21.
What is the InChIKey of 3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide?
The InChIKey is FGETWINQDDELGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48ClN3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-37-31-24-18-17-23-30(31)36-32(37)27-35-33(38)28-21-20-22-29(34)26-28/h17-18,20-24,26H,2-16,19,25,27H2,1H3,(H,35,38).
What are the key properties of 3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide?
3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide has a molecular weight of 538.22 g/mol, XLogP of 9.88, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-octadecylbenzimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 17008230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).