1-(2-methylbenzoyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]piperidine-4-carboxamide

C21H22N4O4 — CID 126012744

IUPAC1-(2-methylbenzoyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]piperidine-4-carboxamide
SMILESCc1ccccc1C(=O)N1CCC(C(=O)N/N=C\c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22N4O4/c1-15-6-2-4-8-18(15)21(27)24-12-10-16(11-13-24)20(26)23-22-14-17-7-3-5-9-19(17)25(28)29/h2-9,14,16H,10-13H2,1H3,(H,23,26)/b22-14-
InChIKeyMOQWCBTWYOMMLV-HMAPJEAMSA-N
MW394.43 g/mol
LogP2.91
Rot. Bonds5

About 1-(2-methylbenzoyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]piperidine-4-carboxamide

1-(2-methylbenzoyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]piperidine-4-carboxamide (PubChem CID 126012744) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-(2-methylbenzoyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-methylbenzoyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]piperidine-4-carboxamide
PubChem CID126012744
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1-(2-methylbenzoyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]piperidine-4-carboxamide
SMILESCc1ccccc1C(=O)N1CCC(C(=O)N/N=C\c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22N4O4/c1-15-6-2-4-8-18(15)21(27)24-12-10-16(11-13-24)20(26)23-22-14-17-7-3-5-9-19(17)25(28)29/h2-9,14,16H,10-13H2,1H3,(H,23,26)/b22-14-
InChIKeyMOQWCBTWYOMMLV-HMAPJEAMSA-N
XLogP2.91
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.91
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)-(2-methoxyphenyl)methylideneamino]-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 126013213
N-[(E)-(2-methylphenyl)methylideneamino]cyclopropanecarboxamide
CID 6907933
(1R,6R)-N-[(2-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 129431796
1-(2-chlorobenzoyl)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]piperidine-4-carboxamide
CID 126014244
1-(2-chlorobenzoyl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 137022805
2,2-bis(4-methylphenyl)-N-[(2-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 4611219
1-(2-chlorobenzoyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]piperidine-4-carboxamide
CID 126013246
N-[(2-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 3093090
2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 689763
N-[(Z)-(3-bromophenyl)methylideneamino]-1-(2-chlorobenzoyl)piperidine-4-carboxamide
CID 126012715
N-(4-methyl-1,3-thiazol-2-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide
CID 47067553
1-(2,4-dichlorobenzoyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]piperidine-4-carboxamide
CID 126011423

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbenzoyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]piperidine-4-carboxamide?
The IUPAC name of 1-(2-methylbenzoyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]piperidine-4-carboxamide (CID 126012744) is 1-(2-methylbenzoyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-methylbenzoyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-methylbenzoyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]piperidine-4-carboxamide is Cc1ccccc1C(=O)N1CCC(C(=O)N/N=C\c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-methylbenzoyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]piperidine-4-carboxamide?
The InChIKey is MOQWCBTWYOMMLV-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-15-6-2-4-8-18(15)21(27)24-12-10-16(11-13-24)20(26)23-22-14-17-7-3-5-9-19(17)25(28)29/h2-9,14,16H,10-13H2,1H3,(H,23,26)/b22-14-.
What are the key properties of 1-(2-methylbenzoyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]piperidine-4-carboxamide?
1-(2-methylbenzoyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]piperidine-4-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbenzoyl)-N-[(Z)-(2-nitrophenyl)methylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 126012744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).