4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide

C21H28N4O3 — CID 135619807

IUPAC4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide
SMILESCC1(C)CC(=O)C(/C=N/CN2CCN(C(=O)Nc3ccccc3)CC2)=C(O)C1
InChIInChI=1S/C21H28N4O3/c1-21(2)12-18(26)17(19(27)13-21)14-22-15-24-8-10-25(11-9-24)20(28)23-16-6-4-3-5-7-16/h3-7,14,26H,8-13,15H2,1-2H3,(H,23,28)/b22-14+
InChIKeyBAFDHHDANSQFFU-HYARGMPZSA-N
MW384.48 g/mol
LogP3.07
Rot. Bonds4

About 4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide

4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 135619807) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide
PubChem CID135619807
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide
SMILESCC1(C)CC(=O)C(/C=N/CN2CCN(C(=O)Nc3ccccc3)CC2)=C(O)C1
InChIInChI=1S/C21H28N4O3/c1-21(2)12-18(26)17(19(27)13-21)14-22-15-24-8-10-25(11-9-24)20(28)23-16-6-4-3-5-7-16/h3-7,14,26H,8-13,15H2,1-2H3,(H,23,28)/b22-14+
InChIKeyBAFDHHDANSQFFU-HYARGMPZSA-N
XLogP3.07
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazine-1-carbothioamide
CID 135403662
4,4-dimethyl-N-phenylpiperidine-1-carboxamide
CID 110749467
2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135457773
3-hydroxy-2-[[(2S)-2-hydroxy-2-phenylethyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135873468
4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid
CID 135441968
N-phenyl-4-prop-2-enylpiperazine-1-carboxamide
CID 23822231
3-hydroxy-5,5-dimethyl-2-[3-(N-methylanilino)propyliminomethyl]cyclohex-2-en-1-one
CID 136579270
N-phenyl-4-propylpiperazine-1-carboxamide
CID 17383007
4-(3-methylbutyl)-N-phenylpiperazine-1-carboxamide
CID 17183789
4-(2,2-dimethylpropyl)-N-phenylpiperazine-1-carboxamide
CID 110290716
3-hydroxy-5,5-dimethyl-2-(3-morpholin-4-ylpropyliminomethyl)cyclohex-2-en-1-one
CID 135406178
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-methyl-5-phenylcyclohex-2-en-1-one
CID 146459612

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide (CID 135619807) is 4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide is CC1(C)CC(=O)C(/C=N/CN2CCN(C(=O)Nc3ccccc3)CC2)=C(O)C1.
What is the InChIKey of 4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is BAFDHHDANSQFFU-HYARGMPZSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(2)12-18(26)17(19(27)13-21)14-22-15-24-8-10-25(11-9-24)20(28)23-16-6-4-3-5-7-16/h3-7,14,26H,8-13,15H2,1-2H3,(H,23,28)/b22-14+.
What are the key properties of 4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide?
4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 135619807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).