1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]piperidine-4-carboxamide

C23H23Cl2N3O3 — CID 126013121

IUPAC1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]piperidine-4-carboxamide
SMILESC=CCOc1cccc(/C=N\NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c1
InChIInChI=1S/C23H23Cl2N3O3/c1-2-12-31-19-5-3-4-16(13-19)15-26-27-22(29)17-8-10-28(11-9-17)23(30)20-7-6-18(24)14-21(20)25/h2-7,13-15,17H,1,8-12H2,(H,27,29)/b26-15-
InChIKeyOKDKNTOLHBOVGK-YSMPRRRNSA-N
MW460.36 g/mol
LogP4.56
Rot. Bonds7

About 1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]piperidine-4-carboxamide

1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]piperidine-4-carboxamide (PubChem CID 126013121) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is 1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]piperidine-4-carboxamide
PubChem CID126013121
Molecular FormulaC23H23Cl2N3O3
Molecular Weight460.36 g/mol
Exact Mass459.11
IUPAC Name1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]piperidine-4-carboxamide
SMILESC=CCOc1cccc(/C=N\NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c1
InChIInChI=1S/C23H23Cl2N3O3/c1-2-12-31-19-5-3-4-16(13-19)15-26-27-22(29)17-8-10-28(11-9-17)23(30)20-7-6-18(24)14-21(20)25/h2-7,13-15,17H,1,8-12H2,(H,27,29)/b26-15-
InChIKeyOKDKNTOLHBOVGK-YSMPRRRNSA-N
XLogP4.56
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 126010670
1-(2-chlorobenzoyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 126014303
1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]piperidine-4-carboxamide
CID 126011423
1-(2,4-dichlorobenzoyl)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]piperidine-4-carboxamide
CID 126010821
N-[(Z)-(3-bromophenyl)methylideneamino]-1-(2-chlorobenzoyl)piperidine-4-carboxamide
CID 126012715
1-(2,4-dichlorobenzoyl)-N-[(Z)-(2-ethoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 126014066
1-(2-chlorobenzoyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidine-4-carboxamide
CID 126013246
1-(2,4-dichlorobenzoyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide
CID 126011037
1-(2-chlorobenzoyl)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide
CID 126014244
1-(2,4-dichlorobenzoyl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 126013779
[3-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3778082
1-(4-methoxybenzoyl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 126011033

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]piperidine-4-carboxamide?
The IUPAC name of 1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]piperidine-4-carboxamide (CID 126013121) is 1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]piperidine-4-carboxamide is C=CCOc1cccc(/C=N\NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c1.
What is the InChIKey of 1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]piperidine-4-carboxamide?
The InChIKey is OKDKNTOLHBOVGK-YSMPRRRNSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-2-12-31-19-5-3-4-16(13-19)15-26-27-22(29)17-8-10-28(11-9-17)23(30)20-7-6-18(24)14-21(20)25/h2-7,13-15,17H,1,8-12H2,(H,27,29)/b26-15-.
What are the key properties of 1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]piperidine-4-carboxamide?
1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]piperidine-4-carboxamide has a molecular weight of 460.36 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 126013121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).