N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide

C16H22N4O4 — CID 119480572

IUPACN-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N2CCCC(C(=O)NCCN)C2)c1
InChIInChI=1S/C16H22N4O4/c1-11-4-5-14(20(23)24)13(9-11)16(22)19-8-2-3-12(10-19)15(21)18-7-6-17/h4-5,9,12H,2-3,6-8,10,17H2,1H3,(H,18,21)
InChIKeyPYKDGBZPFREMTL-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.83
Rot. Bonds5

About N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide

N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide (PubChem CID 119480572) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
PubChem CID119480572
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC NameN-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N2CCCC(C(=O)NCCN)C2)c1
InChIInChI=1S/C16H22N4O4/c1-11-4-5-14(20(23)24)13(9-11)16(22)19-8-2-3-12(10-19)15(21)18-7-6-17/h4-5,9,12H,2-3,6-8,10,17H2,1H3,(H,18,21)
InChIKeyPYKDGBZPFREMTL-UHFFFAOYSA-N
XLogP0.83
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)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-(2-aminoethyl)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxamide
CID 119480898
N-(2-aminoethyl)-1-(2-methyl-5-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119479704
N-(2-aminoethyl)-1-(5-fluoro-3-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
CID 119482021
N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119480361
N-(2-aminoethyl)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119482085
(3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone
CID 65460845
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
[3-(2-hydroxyethyl)piperidin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65463040
N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide
CID 60608535
N-(2-aminoethyl)-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119482030
N-(2-aminoethyl)-1-(3-chloro-4-methylbenzoyl)piperidine-3-carboxamide
CID 119480976
N-(2-aminoethyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-3-carboxamide;hydrochloride
CID 119481306

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide (CID 119480572) is N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide is Cc1ccc([N+](=O)[O-])c(C(=O)N2CCCC(C(=O)NCCN)C2)c1.
What is the InChIKey of N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide?
The InChIKey is PYKDGBZPFREMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-11-4-5-14(20(23)24)13(9-11)16(22)19-8-2-3-12(10-19)15(21)18-7-6-17/h4-5,9,12H,2-3,6-8,10,17H2,1H3,(H,18,21).
What are the key properties of N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide?
N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide has a molecular weight of 334.38 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 119480572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).