N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane

C25H25BrClN3O2 — CID 143026956

IUPACN-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane
SMILESCC.O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(OCCCCl)c(Br)c1
InChIInChI=1S/C23H19BrClN3O2.C2H6/c24-18-14-16(8-11-21(18)30-13-3-12-25)23(29)26-17-9-6-15(7-10-17)22-27-19-4-1-2-5-20(19)28-22;1-2/h1-2,4-11,14H,3,12-13H2,(H,26,29)(H,27,28);1-2H3
InChIKeyGDCUMCYRNRXXPM-UHFFFAOYSA-N
MW514.85 g/mol
LogP7.28
Rot. Bonds7

About N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane

N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane (PubChem CID 143026956) has the molecular formula C25H25BrClN3O2 and a molecular weight of 514.85 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane
PubChem CID143026956
Molecular FormulaC25H25BrClN3O2
Molecular Weight514.85 g/mol
Exact Mass513.08
IUPAC NameN-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane
SMILESCC.O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(OCCCCl)c(Br)c1
InChIInChI=1S/C23H19BrClN3O2.C2H6/c24-18-14-16(8-11-21(18)30-13-3-12-25)23(29)26-17-9-6-15(7-10-17)22-27-19-4-1-2-5-20(19)28-22;1-2/h1-2,4-11,14H,3,12-13H2,(H,26,29)(H,27,28);1-2H3
InChIKeyGDCUMCYRNRXXPM-UHFFFAOYSA-N
XLogP7.28
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.85
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane 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

4-(1H-benzimidazol-2-yl)-N-(3-chloro-4-methoxyphenyl)benzamide
CID 100578045
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-bromobenzamide
CID 3011124
3-bromo-4-methoxy-N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]benzamide
CID 17360789
N-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide
CID 142438535
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 2479214
3-chloro-4-ethoxy-N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]benzamide
CID 17297281
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-chloro-4-ethoxybenzamide
CID 1352608
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-(methylsulfonylmethyl)benzamide
CID 26264601
N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide
CID 4955723
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-bromo-4-fluorobenzamide
CID 46823373
3,4-dichloro-N-[4-[6-[(3,4-dichlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 10166808
4-(1H-benzimidazol-2-yl)-N-(5-chloro-2-methoxyphenyl)benzamide
CID 100578035

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane (CID 143026956) is N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane is CC.O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(OCCCCl)c(Br)c1.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane?
The InChIKey is GDCUMCYRNRXXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClN3O2.C2H6/c24-18-14-16(8-11-21(18)30-13-3-12-25)23(29)26-17-9-6-15(7-10-17)22-27-19-4-1-2-5-20(19)28-22;1-2/h1-2,4-11,14H,3,12-13H2,(H,26,29)(H,27,28);1-2H3.
What are the key properties of N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane?
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane has a molecular weight of 514.85 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane is sourced from PubChem (CID 143026956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).