3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C19H24N4O4 — CID 142857087

IUPAC3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(N)c2c(NC3CCCCC3)c(=O)c2=O)c1O
InChIInChI=1S/C19H24N4O4/c1-22(2)19(27)12-9-6-10-13(16(12)24)23(20)15-14(17(25)18(15)26)21-11-7-4-3-5-8-11/h6,9-11,21,24H,3-5,7-8,20H2,1-2H3
InChIKeyJOGODXSEDWSDNS-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.45
Rot. Bonds5

About 3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142857087) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID142857087
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(N)c2c(NC3CCCCC3)c(=O)c2=O)c1O
InChIInChI=1S/C19H24N4O4/c1-22(2)19(27)12-9-6-10-13(16(12)24)23(20)15-14(17(25)18(15)26)21-11-7-4-3-5-8-11/h6,9-11,21,24H,3-5,7-8,20H2,1-2H3
InChIKeyJOGODXSEDWSDNS-UHFFFAOYSA-N
XLogP1.45
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810453
3-[[5-(cycloheptylamino)-3,6-dioxo-1,2-dihydropyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772773
3-[[2-cyclohexyl-5-(cyclopentylamino)-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20772656
3-[[2-(cyclopentylamino)-3,4-dimethylidenecyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;molecular hydrogen
CID 158036491
3-[[4-(cyclopentylamino)-1-ethyl-2,5-dioxopyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795735
2-hydroxy-N,N-dimethyl-3-[methyl-[2-[[(2S)-4-methylpentan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 142856943
3-[[2-[[(2R)-1-[[(1S)-1-cyclohexylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736720
3-[[2-[[cyclopentyl-(5-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736015
3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795612
2-hydroxy-3-[iodo-[2-(6-methylheptan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 163932989
3-(cyclohexylamino)-N,N-dimethylbenzamide
CID 43725453
3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzaldehyde;N,N-dimethylmethanamine
CID 142180811

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142857087) is 3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(N(N)c2c(NC3CCCCC3)c(=O)c2=O)c1O.
What is the InChIKey of 3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is JOGODXSEDWSDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-22(2)19(27)12-9-6-10-13(16(12)24)23(20)15-14(17(25)18(15)26)21-11-7-4-3-5-8-11/h6,9-11,21,24H,3-5,7-8,20H2,1-2H3.
What are the key properties of 3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 372.43 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142857087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).