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

C18H14N4O3 — CID 87697335

IUPAC3-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccc(O)cc2)c(Nc2ccc3nc[nH]c3c2)c1=O
InChIInChI=1S/C18H14N4O3/c23-12-4-1-10(2-5-12)8-19-15-16(18(25)17(15)24)22-11-3-6-13-14(7-11)21-9-20-13/h1-7,9,19,22-23H,8H2,(H,20,21)
InChIKeySTJSWKLOFPPSHA-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.22
Rot. Bonds5

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

3-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 87697335) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID87697335
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name3-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccc(O)cc2)c(Nc2ccc3nc[nH]c3c2)c1=O
InChIInChI=1S/C18H14N4O3/c23-12-4-1-10(2-5-12)8-19-15-16(18(25)17(15)24)22-11-3-6-13-14(7-11)21-9-20-13/h1-7,9,19,22-23H,8H2,(H,20,21)
InChIKeySTJSWKLOFPPSHA-UHFFFAOYSA-N
XLogP2.22
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.22
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-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide
CID 87745096
3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione
CID 59807490
3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione
CID 87746631
3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87745319
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
N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide
CID 59807469
3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87745573
N-benzyl-3H-benzimidazol-5-amine
CID 53441479
N-[(4-hydroxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110473116
1-(3H-benzimidazol-5-yl)-3-(4-hydroxyphenyl)urea
CID 108885789
N-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
CID 28739583

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione (CID 87697335) is 3-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccc(O)cc2)c(Nc2ccc3nc[nH]c3c2)c1=O.
What is the InChIKey of 3-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is STJSWKLOFPPSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c23-12-4-1-10(2-5-12)8-19-15-16(18(25)17(15)24)22-11-3-6-13-14(7-11)21-9-20-13/h1-7,9,19,22-23H,8H2,(H,20,21).
What are the key properties of 3-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
3-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 334.34 g/mol, XLogP of 2.22, 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-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87697335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).