1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide

C20H21ClN4O3 — CID 1273677

IUPAC1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide
SMILESO=C(NN=Cc1ccc([N+](=O)[O-])cc1)C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN4O3/c21-18-5-1-16(2-6-18)14-24-11-9-17(10-12-24)20(26)23-22-13-15-3-7-19(8-4-15)25(27)28/h1-8,13,17H,9-12,14H2,(H,23,26)
InChIKeyOFWXTEZWKXXWPE-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.61
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide

1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide (PubChem CID 1273677) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide
PubChem CID1273677
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide
SMILESO=C(NN=Cc1ccc([N+](=O)[O-])cc1)C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN4O3/c21-18-5-1-16(2-6-18)14-24-11-9-17(10-12-24)20(26)23-22-13-15-3-7-19(8-4-15)25(27)28/h1-8,13,17H,9-12,14H2,(H,23,26)
InChIKeyOFWXTEZWKXXWPE-UHFFFAOYSA-N
XLogP3.61
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(4-bromophenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 5499491
1-[(4-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 1273707
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 1275476
1-(2,4-dichlorobenzoyl)-N-[(Z)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide
CID 126011037
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 135603106
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 136896468
1-[(4-bromophenyl)methyl]-N-[(E)-(4-hydroxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 135765224
1-[(4-bromophenyl)methyl]-N-[(4-propan-2-ylphenyl)methylideneamino]piperidine-4-carboxamide
CID 1272047
1-[(4-chlorophenyl)methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidin-1-ium-4-carboxamide
CID 7759240
1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-N-[(E)-(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide
CID 35793790
1-[(4-bromophenyl)methyl]-N-(pyridin-4-ylmethylideneamino)piperidine-4-carboxamide
CID 1275412
1-[(4-nitrophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 9134208

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide (CID 1273677) is 1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide is O=C(NN=Cc1ccc([N+](=O)[O-])cc1)C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide?
The InChIKey is OFWXTEZWKXXWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c21-18-5-1-16(2-6-18)14-24-11-9-17(10-12-24)20(26)23-22-13-15-3-7-19(8-4-15)25(27)28/h1-8,13,17H,9-12,14H2,(H,23,26).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 1273677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).