4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide

C22H29ClN4O3 — CID 146459472

IUPAC4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccc(Cl)cc3)CC2=O)CC1
InChIInChI=1S/C22H29ClN4O3/c1-25(2)22(30)27-11-9-26(10-12-27)8-7-24-15-19-20(28)13-17(14-21(19)29)16-3-5-18(23)6-4-16/h3-6,15,17,28H,7-14H2,1-2H3/b24-15+
InChIKeyUMVUCOKAHDMHFQ-BUVRLJJBSA-N
MW432.95 g/mol
LogP2.97
Rot. Bonds5

About 4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide

4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 146459472) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is 4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID146459472
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Name4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccc(Cl)cc3)CC2=O)CC1
InChIInChI=1S/C22H29ClN4O3/c1-25(2)22(30)27-11-9-26(10-12-27)8-7-24-15-19-20(28)13-17(14-21(19)29)16-3-5-18(23)6-4-16/h3-6,15,17,28H,7-14H2,1-2H3/b24-15+
InChIKeyUMVUCOKAHDMHFQ-BUVRLJJBSA-N
XLogP2.97
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[2-hydroxy-4-(4-methoxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 146459446
2-[2-(4-acetylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135427879
N-(4-chlorophenyl)-2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]acetamide
CID 135532666
3-hydroxy-5-(4-methoxyphenyl)-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohex-2-en-1-one
CID 135503982
2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 135426077
2-[2-(4-ethylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-(4-pyridin-4-ylphenyl)cyclohex-2-en-1-one
CID 163690719
4-[2-[[4-(4-tert-butylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 135463315
4-[2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
CID 135412863
N-(4-fluorophenyl)-4-[2-[[2-hydroxy-4-(4-methylphenyl)-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazine-1-carbothioamide
CID 135472726
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-(3H-inden-5-yl)cyclohex-2-en-1-one
CID 162194702
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-[4-(1,3-thiazol-2-yl)phenyl]cyclohex-2-en-1-one
CID 146459594
2-[2-(4-hexanoylpiperazin-1-yl)ethyliminomethyl]-3-hydroxy-5-thiophen-2-ylcyclohex-2-en-1-one
CID 135511461

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide (CID 146459472) is 4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccc(Cl)cc3)CC2=O)CC1.
What is the InChIKey of 4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is UMVUCOKAHDMHFQ-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c1-25(2)22(30)27-11-9-26(10-12-27)8-7-24-15-19-20(28)13-17(14-21(19)29)16-3-5-18(23)6-4-16/h3-6,15,17,28H,7-14H2,1-2H3/b24-15+.
What are the key properties of 4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 432.95 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 146459472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).