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

C20H16N4O3 — CID 87746631

IUPAC3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(=O)c1cccc(CNc2c(Nc3ccc4nc[nH]c4c3)c(=O)c2=O)c1
InChIInChI=1S/C20H16N4O3/c1-11(25)13-4-2-3-12(7-13)9-21-17-18(20(27)19(17)26)24-14-5-6-15-16(8-14)23-10-22-15/h2-8,10,21,24H,9H2,1H3,(H,22,23)
InChIKeySHQOMJLANJPMKH-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.72
Rot. Bonds6

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

3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 87746631) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID87746631
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(=O)c1cccc(CNc2c(Nc3ccc4nc[nH]c4c3)c(=O)c2=O)c1
InChIInChI=1S/C20H16N4O3/c1-11(25)13-4-2-3-12(7-13)9-21-17-18(20(27)19(17)26)24-14-5-6-15-16(8-14)23-10-22-15/h2-8,10,21,24H,9H2,1H3,(H,22,23)
InChIKeySHQOMJLANJPMKH-UHFFFAOYSA-N
XLogP2.72
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87746522
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-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87697335
3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione
CID 59807490
3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87745319
4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide
CID 87745096
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
1-(3H-benzimidazol-5-yl)-3-(2,6-dimethylphenyl)urea
CID 108886016
N-(3-acetamidophenyl)-3H-benzimidazole-5-carboxamide
CID 27259059
methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate
CID 108886048

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione (CID 87746631) is 3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione is CC(=O)c1cccc(CNc2c(Nc3ccc4nc[nH]c4c3)c(=O)c2=O)c1.
What is the InChIKey of 3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is SHQOMJLANJPMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-11(25)13-4-2-3-12(7-13)9-21-17-18(20(27)19(17)26)24-14-5-6-15-16(8-14)23-10-22-15/h2-8,10,21,24H,9H2,1H3,(H,22,23).
What are the key properties of 3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione?
3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 360.37 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87746631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).