1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide

C20H22Cl2N3O+ — CID 7759240

IUPAC1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide
SMILESO=C(N/N=C\c1ccc(Cl)cc1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21Cl2N3O/c21-18-5-1-15(2-6-18)13-23-24-20(26)17-9-11-25(12-10-17)14-16-3-7-19(22)8-4-16/h1-8,13,17H,9-12,14H2,(H,24,26)/p+1/b23-13-
InChIKeyGYQQKMYWCLRVHF-QRVIBDJDSA-O
MW391.32 g/mol
LogP2.94
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide

1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide (PubChem CID 7759240) has the molecular formula C20H22Cl2N3O+ and a molecular weight of 391.32 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide
PubChem CID7759240
Molecular FormulaC20H22Cl2N3O+
Molecular Weight391.32 g/mol
Exact Mass390.11
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide
SMILESO=C(N/N=C\c1ccc(Cl)cc1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21Cl2N3O/c21-18-5-1-15(2-6-18)13-23-24-20(26)17-9-11-25(12-10-17)14-16-3-7-19(22)8-4-16/h1-8,13,17H,9-12,14H2,(H,24,26)/p+1/b23-13-
InChIKeyGYQQKMYWCLRVHF-QRVIBDJDSA-O
XLogP2.94
TPSA45.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-[(Z)-(3-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
CID 6978964
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
CID 6978967
N-[(Z)-(4-chlorophenyl)methylideneamino]cyclohexanecarboxamide
CID 5427449
N-[(Z)-(4-tert-butylphenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 7411859
1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide
CID 1273677
1-[(4-bromophenyl)methyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]piperidin-1-ium-4-carboxamide
CID 135765286
1-[(4-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1273707
1-(2-chlorobenzoyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidine-4-carboxamide
CID 126013246
N-[(Z)-(4-bromophenyl)methylideneamino]cyclopropanecarboxamide
CID 5394876
N-(pyridin-4-ylmethylideneamino)cyclobutanecarboxamide
CID 54518207
N-[(E)-benzylideneamino]cyclopentanecarboxamide
CID 139230611
[4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 51061045

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide (CID 7759240) is 1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide is O=C(N/N=C\c1ccc(Cl)cc1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide?
The InChIKey is GYQQKMYWCLRVHF-QRVIBDJDSA-O. The full InChI is InChI=1S/C20H21Cl2N3O/c21-18-5-1-15(2-6-18)13-23-24-20(26)17-9-11-25(12-10-17)14-16-3-7-19(22)8-4-16/h1-8,13,17H,9-12,14H2,(H,24,26)/p+1/b23-13-.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide has a molecular weight of 391.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7759240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).