N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide

C18H18BrN3O2 — CID 40718918

IUPACN-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCCn2cnc3ccccc32)cc1Br
InChIInChI=1S/C18H18BrN3O2/c1-24-17-8-7-13(11-14(17)19)18(23)20-9-4-10-22-12-21-15-5-2-3-6-16(15)22/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,20,23)
InChIKeyWHBIIAADLMZXSU-UHFFFAOYSA-N
MW388.27 g/mol
LogP3.63
Rot. Bonds6

About N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide

N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide (PubChem CID 40718918) has the molecular formula C18H18BrN3O2 and a molecular weight of 388.27 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide
PubChem CID40718918
Molecular FormulaC18H18BrN3O2
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCCn2cnc3ccccc32)cc1Br
InChIInChI=1S/C18H18BrN3O2/c1-24-17-8-7-13(11-14(17)19)18(23)20-9-4-10-22-12-21-15-5-2-3-6-16(15)22/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,20,23)
InChIKeyWHBIIAADLMZXSU-UHFFFAOYSA-N
XLogP3.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide 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

2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone
CID 43612589
N-[3-(benzimidazol-1-yl)propyl]-3-(methoxymethyl)benzamide
CID 51222006
N-[3-(benzimidazol-1-yl)propyl]-4-ethoxybenzamide
CID 17499528
N-[3-(benzimidazol-1-yl)propyl]-4-methylsulfonylbenzamide
CID 51221971
1-[3-(benzimidazol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 51291145
1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 11501573
4-(acetamidomethyl)-N-[3-(benzimidazol-1-yl)propyl]benzamide
CID 17486518
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
3-bromo-N-(3-bromopropyl)-4-methoxybenzamide
CID 61033584
3-bromo-4-methoxy-N-pentylbenzamide
CID 60660286
N-[3-(benzimidazol-1-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide
CID 51256035
N-[2-[3-(benzimidazol-1-yl)propylamino]-2-oxoethyl]-3-methylbenzamide
CID 51221897

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide (CID 40718918) is N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide is COc1ccc(C(=O)NCCCn2cnc3ccccc32)cc1Br.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide?
The InChIKey is WHBIIAADLMZXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2/c1-24-17-8-7-13(11-14(17)19)18(23)20-9-4-10-22-12-21-15-5-2-3-6-16(15)22/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,20,23).
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide?
N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide has a molecular weight of 388.27 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-3-bromo-4-methoxybenzamide is sourced from PubChem (CID 40718918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).