N-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide

C15H21N3O3 — CID 71865376

IUPACN-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide
SMILESCCC(=O)NC1CCCN(c2ccc([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C15H21N3O3/c1-3-15(19)16-12-5-4-8-17(10-12)14-7-6-13(18(20)21)9-11(14)2/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,16,19)
InChIKeyLUJDOFZEBVYZOF-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.40
Rot. Bonds4

About N-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide

N-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide (PubChem CID 71865376) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide
PubChem CID71865376
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide
SMILESCCC(=O)NC1CCCN(c2ccc([N+](=O)[O-])cc2C)C1
InChIInChI=1S/C15H21N3O3/c1-3-15(19)16-12-5-4-8-17(10-12)14-7-6-13(18(20)21)9-11(14)2/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,16,19)
InChIKeyLUJDOFZEBVYZOF-UHFFFAOYSA-N
XLogP2.40
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide
CID 91082159
N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide
CID 97098495
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide
CID 119883950
N-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide
CID 96567403
2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 113248015
N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133328070
2-methyl-N-[1-(3-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]propanamide
CID 133354655
(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide
CID 50997704
N-methyl-1-[1-(2-methyl-4-nitrophenyl)piperidin-2-yl]methanamine
CID 63254111
2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62824502
N-methyl-N-[[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 133341267

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide?
The IUPAC name of N-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide (CID 71865376) is N-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide.
What is the SMILES notation for N-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide?
The canonical SMILES for N-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide is CCC(=O)NC1CCCN(c2ccc([N+](=O)[O-])cc2C)C1.
What is the InChIKey of N-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide?
The InChIKey is LUJDOFZEBVYZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-15(19)16-12-5-4-8-17(10-12)14-7-6-13(18(20)21)9-11(14)2/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,16,19).
What are the key properties of N-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide?
N-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide has a molecular weight of 291.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 71865376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).