4-amino-N-[4-[5-[(4-aminobenzoyl)amino]-4-chloro-1H-benzimidazol-2-yl]phenyl]benzamide

C27H21ClN6O2 — CID 3106718

IUPAC4-amino-N-[4-[5-[(4-aminobenzoyl)amino]-4-chloro-1H-benzimidazol-2-yl]phenyl]benzamide
SMILESNc1ccc(C(=O)Nc2ccc(-c3nc4c(Cl)c(NC(=O)c5ccc(N)cc5)ccc4[nH]3)cc2)cc1
InChIInChI=1S/C27H21ClN6O2/c28-23-21(33-27(36)17-3-9-19(30)10-4-17)13-14-22-24(23)34-25(32-22)15-5-11-20(12-6-15)31-26(35)16-1-7-18(29)8-2-16/h1-14H,29-30H2,(H,31,35)(H,32,34)(H,33,36)
InChIKeyIEMQSQXMNOJWMB-UHFFFAOYSA-N
MW496.96 g/mol
LogP5.55
Rot. Bonds5

About 4-amino-N-[4-[5-[(4-aminobenzoyl)amino]-4-chloro-1H-benzimidazol-2-yl]phenyl]benzamide

4-amino-N-[4-[5-[(4-aminobenzoyl)amino]-4-chloro-1H-benzimidazol-2-yl]phenyl]benzamide (PubChem CID 3106718) has the molecular formula C27H21ClN6O2 and a molecular weight of 496.96 g/mol. Its IUPAC name is 4-amino-N-[4-[5-[(4-aminobenzoyl)amino]-4-chloro-1H-benzimidazol-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[4-[5-[(4-aminobenzoyl)amino]-4-chloro-1H-benzimidazol-2-yl]phenyl]benzamide
PubChem CID3106718
Molecular FormulaC27H21ClN6O2
Molecular Weight496.96 g/mol
Exact Mass496.14
IUPAC Name4-amino-N-[4-[5-[(4-aminobenzoyl)amino]-4-chloro-1H-benzimidazol-2-yl]phenyl]benzamide
SMILESNc1ccc(C(=O)Nc2ccc(-c3nc4c(Cl)c(NC(=O)c5ccc(N)cc5)ccc4[nH]3)cc2)cc1
InChIInChI=1S/C27H21ClN6O2/c28-23-21(33-27(36)17-3-9-19(30)10-4-17)13-14-22-24(23)34-25(32-22)15-5-11-20(12-6-15)31-26(35)16-1-7-18(29)8-2-16/h1-14H,29-30H2,(H,31,35)(H,32,34)(H,33,36)
InChIKeyIEMQSQXMNOJWMB-UHFFFAOYSA-N
XLogP5.55
TPSA138.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.96
LogP ≤ 55.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-4-chlorobenzamide
CID 25110759
N-(2-methyl-1H-benzimidazol-5-yl)-4-nitrobenzamide
CID 3868531
4-chloro-N-(1,2-dimethyl-5-benzimidazolyl)benzamide
CID 949216
N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-4-chlorobenzamide
CID 3159382
N-{2-[2-(acetylamino)ethyl]-1-methyl-1H-benzimidazol-5-yl}-2-chlorobenzamide
CID 4886625
4-chloro-N-[4-[6-[(4-chlorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 493035
4-amino-N-[4-[6-[(4-aminobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 493037
N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]benzamide
CID 493038
2-(4-Amino-phenyl)-7-chloro-3H-benzoimidazol-5-ylamine
CID 655586
2-(4-Amino-phenyl)-4-chloro-3H-benzoimidazol-5-ylamine
CID 762544
2-phenyl-N-(4-{5-[(phenylacetyl)amino]-1H-benzimidazol-2-yl}phenyl)acetamide
CID 1101870
2-(N-Cyclohexylcarbanoyl-4'-aminophenyl)-6-(cyclohexylcarbanoylamino)-benzimidazole
CID 1109365

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[5-[(4-aminobenzoyl)amino]-4-chloro-1H-benzimidazol-2-yl]phenyl]benzamide?
The IUPAC name of 4-amino-N-[4-[5-[(4-aminobenzoyl)amino]-4-chloro-1H-benzimidazol-2-yl]phenyl]benzamide (CID 3106718) is 4-amino-N-[4-[5-[(4-aminobenzoyl)amino]-4-chloro-1H-benzimidazol-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-amino-N-[4-[5-[(4-aminobenzoyl)amino]-4-chloro-1H-benzimidazol-2-yl]phenyl]benzamide?
The canonical SMILES for 4-amino-N-[4-[5-[(4-aminobenzoyl)amino]-4-chloro-1H-benzimidazol-2-yl]phenyl]benzamide is Nc1ccc(C(=O)Nc2ccc(-c3nc4c(Cl)c(NC(=O)c5ccc(N)cc5)ccc4[nH]3)cc2)cc1.
What is the InChIKey of 4-amino-N-[4-[5-[(4-aminobenzoyl)amino]-4-chloro-1H-benzimidazol-2-yl]phenyl]benzamide?
The InChIKey is IEMQSQXMNOJWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN6O2/c28-23-21(33-27(36)17-3-9-19(30)10-4-17)13-14-22-24(23)34-25(32-22)15-5-11-20(12-6-15)31-26(35)16-1-7-18(29)8-2-16/h1-14H,29-30H2,(H,31,35)(H,32,34)(H,33,36).
What are the key properties of 4-amino-N-[4-[5-[(4-aminobenzoyl)amino]-4-chloro-1H-benzimidazol-2-yl]phenyl]benzamide?
4-amino-N-[4-[5-[(4-aminobenzoyl)amino]-4-chloro-1H-benzimidazol-2-yl]phenyl]benzamide has a molecular weight of 496.96 g/mol, XLogP of 5.55, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[5-[(4-aminobenzoyl)amino]-4-chloro-1H-benzimidazol-2-yl]phenyl]benzamide is sourced from PubChem (CID 3106718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).