4-[2-[[4-(4-tert-butylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide

C30H36Cl2N4O3 — CID 135463315

IUPAC4-[2-[[4-(4-tert-butylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
SMILESCC(C)(C)c1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)=C(O)C2)cc1
InChIInChI=1S/C30H36Cl2N4O3/c1-30(2,3)22-6-4-20(5-7-22)21-16-27(37)24(28(38)17-21)19-33-10-11-35-12-14-36(15-13-35)29(39)34-23-8-9-25(31)26(32)18-23/h4-9,18-19,21,37H,10-17H2,1-3H3,(H,34,39)/b33-19+
InChIKeyNITHGAZECMAUEC-HNSNBQBZSA-N
MW571.55 g/mol
LogP6.47
Rot. Bonds6

About 4-[2-[[4-(4-tert-butylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide

4-[2-[[4-(4-tert-butylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide (PubChem CID 135463315) has the molecular formula C30H36Cl2N4O3 and a molecular weight of 571.55 g/mol. Its IUPAC name is 4-[2-[[4-(4-tert-butylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[4-(4-tert-butylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
PubChem CID135463315
Molecular FormulaC30H36Cl2N4O3
Molecular Weight571.55 g/mol
Exact Mass570.22
IUPAC Name4-[2-[[4-(4-tert-butylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
SMILESCC(C)(C)c1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)=C(O)C2)cc1
InChIInChI=1S/C30H36Cl2N4O3/c1-30(2,3)22-6-4-20(5-7-22)21-16-27(37)24(28(38)17-21)19-33-10-11-35-12-14-36(15-13-35)29(39)34-23-8-9-25(31)26(32)18-23/h4-9,18-19,21,37H,10-17H2,1-3H3,(H,34,39)/b33-19+
InChIKeyNITHGAZECMAUEC-HNSNBQBZSA-N
XLogP6.47
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.55
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[[4-(4-tert-butylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(4-tert-butylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[2-[[4-(4-tert-butylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide (CID 135463315) is 4-[2-[[4-(4-tert-butylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[[4-(4-tert-butylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[[4-(4-tert-butylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide is CC(C)(C)c1ccc(C2CC(=O)C(/C=N/CCN3CCN(C(=O)Nc4ccc(Cl)c(Cl)c4)CC3)=C(O)C2)cc1.
What is the InChIKey of 4-[2-[[4-(4-tert-butylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
The InChIKey is NITHGAZECMAUEC-HNSNBQBZSA-N. The full InChI is InChI=1S/C30H36Cl2N4O3/c1-30(2,3)22-6-4-20(5-7-22)21-16-27(37)24(28(38)17-21)19-33-10-11-35-12-14-36(15-13-35)29(39)34-23-8-9-25(31)26(32)18-23/h4-9,18-19,21,37H,10-17H2,1-3H3,(H,34,39)/b33-19+.
What are the key properties of 4-[2-[[4-(4-tert-butylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide?
4-[2-[[4-(4-tert-butylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide has a molecular weight of 571.55 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(4-tert-butylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 135463315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).