3-(cyclohexylamino)-2-(2-hydroxy-3-methylanilino)cyclobut-2-en-1-one

C17H22N2O2 — CID 142180619

IUPAC3-(cyclohexylamino)-2-(2-hydroxy-3-methylanilino)cyclobut-2-en-1-one
SMILESCc1cccc(NC2=C(NC3CCCCC3)CC2=O)c1O
InChIInChI=1S/C17H22N2O2/c1-11-6-5-9-13(17(11)21)19-16-14(10-15(16)20)18-12-7-3-2-4-8-12/h5-6,9,12,18-19,21H,2-4,7-8,10H2,1H3
InChIKeyLCPXPJMKQFWJLO-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.22
Rot. Bonds4

About 3-(cyclohexylamino)-2-(2-hydroxy-3-methylanilino)cyclobut-2-en-1-one

3-(cyclohexylamino)-2-(2-hydroxy-3-methylanilino)cyclobut-2-en-1-one (PubChem CID 142180619) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-(cyclohexylamino)-2-(2-hydroxy-3-methylanilino)cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-(cyclohexylamino)-2-(2-hydroxy-3-methylanilino)cyclobut-2-en-1-one
PubChem CID142180619
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name3-(cyclohexylamino)-2-(2-hydroxy-3-methylanilino)cyclobut-2-en-1-one
SMILESCc1cccc(NC2=C(NC3CCCCC3)CC2=O)c1O
InChIInChI=1S/C17H22N2O2/c1-11-6-5-9-13(17(11)21)19-16-14(10-15(16)20)18-12-7-3-2-4-8-12/h5-6,9,12,18-19,21H,2-4,7-8,10H2,1H3
InChIKeyLCPXPJMKQFWJLO-UHFFFAOYSA-N
XLogP3.22
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine
CID 142180811
N-cyclobutyl-2-hydroxy-3-methylbenzamide
CID 62416564
N-cyclopentyl-2-ethyl-6-methylaniline
CID 60924694
3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen
CID 158036491
3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772773
3-(cyclohexylamino)-2-methylbenzoic acid
CID 43737301
2-(cyclooctylamino)-3-methylbenzoic acid
CID 107111851
3-[[4-(cyclopentylamino)-1-ethyl-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795735
[2-(cyclooctylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578328
2-N-cyclooctyl-3-methylbenzene-1,2-diamine
CID 115549944
3-chloro-N-cyclohexyl-2-methylaniline
CID 29276475
3-(cyclohexylamino)-N-(2,3-dimethylphenyl)propanamide
CID 109014195

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-2-(2-hydroxy-3-methylanilino)cyclobut-2-en-1-one?
The IUPAC name of 3-(cyclohexylamino)-2-(2-hydroxy-3-methylanilino)cyclobut-2-en-1-one (CID 142180619) is 3-(cyclohexylamino)-2-(2-hydroxy-3-methylanilino)cyclobut-2-en-1-one.
What is the SMILES notation for 3-(cyclohexylamino)-2-(2-hydroxy-3-methylanilino)cyclobut-2-en-1-one?
The canonical SMILES for 3-(cyclohexylamino)-2-(2-hydroxy-3-methylanilino)cyclobut-2-en-1-one is Cc1cccc(NC2=C(NC3CCCCC3)CC2=O)c1O.
What is the InChIKey of 3-(cyclohexylamino)-2-(2-hydroxy-3-methylanilino)cyclobut-2-en-1-one?
The InChIKey is LCPXPJMKQFWJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-6-5-9-13(17(11)21)19-16-14(10-15(16)20)18-12-7-3-2-4-8-12/h5-6,9,12,18-19,21H,2-4,7-8,10H2,1H3.
What are the key properties of 3-(cyclohexylamino)-2-(2-hydroxy-3-methylanilino)cyclobut-2-en-1-one?
3-(cyclohexylamino)-2-(2-hydroxy-3-methylanilino)cyclobut-2-en-1-one has a molecular weight of 286.37 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-2-(2-hydroxy-3-methylanilino)cyclobut-2-en-1-one is sourced from PubChem (CID 142180619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).