4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide

C17H22N4O4 — CID 133355778

IUPAC4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
SMILESNC(=O)CC1CCCN(c2ccc(C(=O)NC3CC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H22N4O4/c18-16(22)8-11-2-1-7-20(10-11)14-6-3-12(9-15(14)21(24)25)17(23)19-13-4-5-13/h3,6,9,11,13H,1-2,4-5,7-8,10H2,(H2,18,22)(H,19,23)
InChIKeyNHGJKLKHZAJFOX-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.58
Rot. Bonds6

About 4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide

4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide (PubChem CID 133355778) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
PubChem CID133355778
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
SMILESNC(=O)CC1CCCN(c2ccc(C(=O)NC3CC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H22N4O4/c18-16(22)8-11-2-1-7-20(10-11)14-6-3-12(9-15(14)21(24)25)17(23)19-13-4-5-13/h3,6,9,11,13H,1-2,4-5,7-8,10H2,(H2,18,22)(H,19,23)
InChIKeyNHGJKLKHZAJFOX-UHFFFAOYSA-N
XLogP1.58
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.58
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'}

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Related Compounds

2-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]acetamide
CID 133355845
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
2-[1-(2-nitrophenyl)piperidin-3-yl]acetamide
CID 133355894
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064632
(2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 120965117
N-(1-ethylpiperidin-4-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30768197
4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
CID 62547613
N-(4-methylcyclohexyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 17404169
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
N-cyclopropyl-4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-3-nitrobenzamide
CID 133396299
N-cyclopropyl-4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-3-nitrobenzamide
CID 133292760

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide?
The IUPAC name of 4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide (CID 133355778) is 4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide.
What is the SMILES notation for 4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide?
The canonical SMILES for 4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide is NC(=O)CC1CCCN(c2ccc(C(=O)NC3CC3)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide?
The InChIKey is NHGJKLKHZAJFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c18-16(22)8-11-2-1-7-20(10-11)14-6-3-12(9-15(14)21(24)25)17(23)19-13-4-5-13/h3,6,9,11,13H,1-2,4-5,7-8,10H2,(H2,18,22)(H,19,23).
What are the key properties of 4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide?
4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide has a molecular weight of 346.39 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide is sourced from PubChem (CID 133355778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).