1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide

C20H29N3O4 — CID 51222532

IUPAC1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)C1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C20H29N3O4/c1-14(16-7-6-8-17(13-16)23(26)27)21(5)18(24)15-9-11-22(12-10-15)19(25)20(2,3)4/h6-8,13-15H,9-12H2,1-5H3
InChIKeyICRQIPDBHVWYQT-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.40
Rot. Bonds4

About 1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide

1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide (PubChem CID 51222532) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide
PubChem CID51222532
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)C1CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C20H29N3O4/c1-14(16-7-6-8-17(13-16)23(26)27)21(5)18(24)15-9-11-22(12-10-15)19(25)20(2,3)4/h6-8,13-15H,9-12H2,1-5H3
InChIKeyICRQIPDBHVWYQT-UHFFFAOYSA-N
XLogP3.40
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-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

1-(4-chlorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-3-carboxamide
CID 24624701
2-methoxy-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 103029241
(3S)-1-(2-bromophenyl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51935716
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 116678603
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
1-(5-chloro-2-methoxyphenyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46566218
(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 9076650
5-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51233148
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592083
N,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
CID 51222342

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide (CID 51222532) is 1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide is CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)C1CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is ICRQIPDBHVWYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-14(16-7-6-8-17(13-16)23(26)27)21(5)18(24)15-9-11-22(12-10-15)19(25)20(2,3)4/h6-8,13-15H,9-12H2,1-5H3.
What are the key properties of 1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide?
1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 51222532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).