3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide

C32H26Cl2N6O2 — CID 11628600

IUPAC3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide
SMILESO=C(CCCl)Nc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(NC(=O)CCCl)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C32H26Cl2N6O2/c33-15-13-29(41)35-23-7-1-19(2-8-23)31-37-25-11-5-21(17-27(25)39-31)22-6-12-26-28(18-22)40-32(38-26)20-3-9-24(10-4-20)36-30(42)14-16-34/h1-12,17-18H,13-16H2,(H,35,41)(H,36,42)(H,37,39)(H,38,40)
InChIKeyOKBWPGHVUMXOSZ-UHFFFAOYSA-N
MW597.51 g/mol
LogP7.57
Rot. Bonds9

About 3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide

3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide (PubChem CID 11628600) has the molecular formula C32H26Cl2N6O2 and a molecular weight of 597.51 g/mol. Its IUPAC name is 3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide
PubChem CID11628600
Molecular FormulaC32H26Cl2N6O2
Molecular Weight597.51 g/mol
Exact Mass596.15
IUPAC Name3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide
SMILESO=C(CCCl)Nc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(NC(=O)CCCl)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C32H26Cl2N6O2/c33-15-13-29(41)35-23-7-1-19(2-8-23)31-37-25-11-5-21(17-27(25)39-31)22-6-12-26-28(18-22)40-32(38-26)20-3-9-24(10-4-20)36-30(42)14-16-34/h1-12,17-18H,13-16H2,(H,35,41)(H,36,42)(H,37,39)(H,38,40)
InChIKeyOKBWPGHVUMXOSZ-UHFFFAOYSA-N
XLogP7.57
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.51
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-4-oxopentanamide
CID 90145481
3-chloro-N-(2-methyl-3H-benzimidazol-5-yl)propanamide
CID 43700582
N-[4-[6-(methylamino)-1H-benzimidazol-2-yl]phenyl]hexanamide
CID 142813057
4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate
CID 3680939
N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-3-phenylpropanamide
CID 17297236
4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid
CID 767937
2-phenyl-N-[2-[4-[6-[(2-phenylacetyl)amino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]acetamide
CID 3106744
N-(2-tert-butyl-3H-benzimidazol-5-yl)-3-chloropropanamide
CID 61251536
benzene;N-[2-[4-(butanoylamino)phenyl]-3H-benzimidazol-5-yl]-2,3-diethylpentanamide
CID 142813043
N-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-(2-chlorophenoxy)acetamide
CID 17296439
N-[4-(1H-benzimidazol-2-yl)phenyl]octadecanamide
CID 101392453
2-cyano-N-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]acetamide
CID 168522350

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide?
The IUPAC name of 3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide (CID 11628600) is 3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide.
What is the SMILES notation for 3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide?
The canonical SMILES for 3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide is O=C(CCCl)Nc1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(NC(=O)CCCl)cc6)[nH]c5c4)cc3[nH]2)cc1.
What is the InChIKey of 3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide?
The InChIKey is OKBWPGHVUMXOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Cl2N6O2/c33-15-13-29(41)35-23-7-1-19(2-8-23)31-37-25-11-5-21(17-27(25)39-31)22-6-12-26-28(18-22)40-32(38-26)20-3-9-24(10-4-20)36-30(42)14-16-34/h1-12,17-18H,13-16H2,(H,35,41)(H,36,42)(H,37,39)(H,38,40).
What are the key properties of 3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide?
3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide has a molecular weight of 597.51 g/mol, XLogP of 7.57, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[6-[2-[4-(3-chloropropanoylamino)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenyl]propanamide is sourced from PubChem (CID 11628600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).