N-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide

C21H22N4O4 — CID 55813978

IUPACN-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)C2CCCN(C(=O)/C=C/c3ccccc3[N+](=O)[O-])C2)n1
InChIInChI=1S/C21H22N4O4/c1-15-6-4-10-19(22-15)23-21(27)17-8-5-13-24(14-17)20(26)12-11-16-7-2-3-9-18(16)25(28)29/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3,(H,22,23,27)/b12-11+
InChIKeyXHGCDKCJXQQOBP-VAWYXSNFSA-N
MW394.43 g/mol
LogP3.19
Rot. Bonds5

About N-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide

N-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide (PubChem CID 55813978) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide
PubChem CID55813978
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide
SMILESCc1cccc(NC(=O)C2CCCN(C(=O)/C=C/c3ccccc3[N+](=O)[O-])C2)n1
InChIInChI=1S/C21H22N4O4/c1-15-6-4-10-19(22-15)23-21(27)17-8-5-13-24(14-17)20(26)12-11-16-7-2-3-9-18(16)25(28)29/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3,(H,22,23,27)/b12-11+
InChIKeyXHGCDKCJXQQOBP-VAWYXSNFSA-N
XLogP3.19
TPSA105.44 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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(6-methyl-2-pyridinyl)-1-(2-nitrobenzoyl)piperidine-3-carboxamide
CID 55815492
1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55812973
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
1-(2-chlorobenzoyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55813036
1-(4-chloro-2-nitrophenyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 133270010
(E)-1-[3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 73330563
(Z)-3-(2-nitrophenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 98479688
N-(6-methyl-2-pyridinyl)-1-(piperidine-4-carbonyl)piperidine-3-carboxamide
CID 119855048
1-(4-chlorobenzoyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 51188759
N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide
CID 51092310
[(3S)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidin-3-yl]methylurea
CID 51726244
(3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide
CID 94638795

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide?
The IUPAC name of N-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide (CID 55813978) is N-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide?
The canonical SMILES for N-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide is Cc1cccc(NC(=O)C2CCCN(C(=O)/C=C/c3ccccc3[N+](=O)[O-])C2)n1.
What is the InChIKey of N-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide?
The InChIKey is XHGCDKCJXQQOBP-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-15-6-4-10-19(22-15)23-21(27)17-8-5-13-24(14-17)20(26)12-11-16-7-2-3-9-18(16)25(28)29/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3,(H,22,23,27)/b12-11+.
What are the key properties of N-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide?
N-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-2-pyridinyl)-1-[(E)-3-(2-nitrophenyl)prop-2-enoyl]piperidine-3-carboxamide is sourced from PubChem (CID 55813978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).