3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione

C18H13ClN4O3 — CID 87745319

IUPAC3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2cccc(O)c2Cl)c(Nc2ccc3nc[nH]c3c2)c1=O
InChIInChI=1S/C18H13ClN4O3/c19-14-9(2-1-3-13(14)24)7-20-15-16(18(26)17(15)25)23-10-4-5-11-12(6-10)22-8-21-11/h1-6,8,20,23-24H,7H2,(H,21,22)
InChIKeyBHPUTFVJMJWGND-UHFFFAOYSA-N
MW368.78 g/mol
LogP2.87
Rot. Bonds5

About 3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione

3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 87745319) has the molecular formula C18H13ClN4O3 and a molecular weight of 368.78 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID87745319
Molecular FormulaC18H13ClN4O3
Molecular Weight368.78 g/mol
Exact Mass368.07
IUPAC Name3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2cccc(O)c2Cl)c(Nc2ccc3nc[nH]c3c2)c1=O
InChIInChI=1S/C18H13ClN4O3/c19-14-9(2-1-3-13(14)24)7-20-15-16(18(26)17(15)25)23-10-4-5-11-12(6-10)22-8-21-11/h1-6,8,20,23-24H,7H2,(H,21,22)
InChIKeyBHPUTFVJMJWGND-UHFFFAOYSA-N
XLogP2.87
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione 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-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87697335
3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione
CID 87746631
4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide
CID 87745096
3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87746522
methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate
CID 87746404
3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87745573
3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione
CID 59807490
N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide
CID 59807469
N-benzyl-3H-benzimidazol-5-amine
CID 53441479
N-(3H-benzimidazol-5-yl)carbamoyl chloride
CID 115194411
1-(3H-benzimidazol-5-yl)-3-[(2-bromophenyl)methyl]urea
CID 108886053
N-(3-chloro-4-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
CID 64788874

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione (CID 87745319) is 3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione is O=c1c(NCc2cccc(O)c2Cl)c(Nc2ccc3nc[nH]c3c2)c1=O.
What is the InChIKey of 3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is BHPUTFVJMJWGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O3/c19-14-9(2-1-3-13(14)24)7-20-15-16(18(26)17(15)25)23-10-4-5-11-12(6-10)22-8-21-11/h1-6,8,20,23-24H,7H2,(H,21,22).
What are the key properties of 3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 368.78 g/mol, XLogP of 2.87, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87745319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).