2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C18H24N2O2 — CID 135540759

IUPAC2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC/C(=N\c1ccc(N)cc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C18H24N2O2/c1-4-5-14(20-13-8-6-12(19)7-9-13)17-15(21)10-18(2,3)11-16(17)22/h6-9,21H,4-5,10-11,19H2,1-3H3/b20-14+
InChIKeyRZAFAPZYKHUMHJ-XSFVSMFZSA-N
MW300.40 g/mol
LogP4.34
Rot. Bonds4

About 2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135540759) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135540759
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC/C(=N\c1ccc(N)cc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C18H24N2O2/c1-4-5-14(20-13-8-6-12(19)7-9-13)17-15(21)10-18(2,3)11-16(17)22/h6-9,21H,4-5,10-11,19H2,1-3H3/b20-14+
InChIKeyRZAFAPZYKHUMHJ-XSFVSMFZSA-N
XLogP4.34
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(4-methoxyphenyl)iminopentyl]-N-(4-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476276
2-(N-ethyl-C-propylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 156754216
3-hydroxy-5,5-dimethyl-2-[N-(phenanthridin-6-ylamino)-C-propylcarbonimidoyl]cyclohex-2-en-1-one
CID 135519574
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(2-methoxyphenyl)iminopentyl]-N-(2-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476274
methyl 4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methoxyphenyl)iminobutanoate
CID 135526392
2-[N-[(2S)-butan-2-yl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135718776
3-hydroxy-2-[N-[2-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135469136
N'-(4-aminophenyl)butanimidamide;ethane
CID 155749292
2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione
CID 135448664
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135455184
(2E)-2-(1-hydroxybutylidene)-3-[4-[[(2E)-2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]phenyl]imino-5,5-dimethylcyclohexan-1-one
CID 135548072
2-[N-(4-aminophenyl)-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135526251

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135540759) is 2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCC/C(=N\c1ccc(N)cc1)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is RZAFAPZYKHUMHJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-4-5-14(20-13-8-6-12(19)7-9-13)17-15(21)10-18(2,3)11-16(17)22/h6-9,21H,4-5,10-11,19H2,1-3H3/b20-14+.
What are the key properties of 2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 300.40 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135540759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).