1-(anilinomethyl)-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-ene-1-carbaldehyde

C19H25N3O3 — CID 154938208

IUPAC1-(anilinomethyl)-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-ene-1-carbaldehyde
SMILESCN(C)CC/N=C/C1=C(O)CC(C=O)(CNc2ccccc2)CC1=O
InChIInChI=1S/C19H25N3O3/c1-22(2)9-8-20-12-16-17(24)10-19(14-23,11-18(16)25)13-21-15-6-4-3-5-7-15/h3-7,12,14,21,24H,8-11,13H2,1-2H3/b20-12+
InChIKeyUYWIRNUBOBIEPR-UDWIEESQSA-N
MW343.43 g/mol
LogP2.09
Rot. Bonds8

About 1-(anilinomethyl)-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-ene-1-carbaldehyde

1-(anilinomethyl)-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-ene-1-carbaldehyde (PubChem CID 154938208) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(anilinomethyl)-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name1-(anilinomethyl)-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-ene-1-carbaldehyde
PubChem CID154938208
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-(anilinomethyl)-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-ene-1-carbaldehyde
SMILESCN(C)CC/N=C/C1=C(O)CC(C=O)(CNc2ccccc2)CC1=O
InChIInChI=1S/C19H25N3O3/c1-22(2)9-8-20-12-16-17(24)10-19(14-23,11-18(16)25)13-21-15-6-4-3-5-7-15/h3-7,12,14,21,24H,8-11,13H2,1-2H3/b20-12+
InChIKeyUYWIRNUBOBIEPR-UDWIEESQSA-N
XLogP2.09
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(dimethylamino)ethyliminomethyl]-5-(2-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 146459544
3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one
CID 136579270
2-[4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]benzaldehyde
CID 170281741
2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 169322882
2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 146459601
5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 146459550
3-hydroxy-5,5-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]cyclohex-2-en-1-one
CID 154752600
4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide
CID 135619807
2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135457773
2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one
CID 146459274
3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135873468
2-(butyliminomethyl)-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135438786

Frequently Asked Questions

What is the IUPAC name of 1-(anilinomethyl)-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 1-(anilinomethyl)-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-ene-1-carbaldehyde (CID 154938208) is 1-(anilinomethyl)-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 1-(anilinomethyl)-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 1-(anilinomethyl)-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-ene-1-carbaldehyde is CN(C)CC/N=C/C1=C(O)CC(C=O)(CNc2ccccc2)CC1=O.
What is the InChIKey of 1-(anilinomethyl)-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-ene-1-carbaldehyde?
The InChIKey is UYWIRNUBOBIEPR-UDWIEESQSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-22(2)9-8-20-12-16-17(24)10-19(14-23,11-18(16)25)13-21-15-6-4-3-5-7-15/h3-7,12,14,21,24H,8-11,13H2,1-2H3/b20-12+.
What are the key properties of 1-(anilinomethyl)-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-ene-1-carbaldehyde?
1-(anilinomethyl)-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-ene-1-carbaldehyde has a molecular weight of 343.43 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(anilinomethyl)-4-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-oxocyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 154938208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).