4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide

C21H19N3O4 — CID 90551036

IUPAC4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1ccc(N2CCCCC2=O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O4/c25-20-5-1-2-15-23(20)18-10-6-16(7-11-18)4-3-14-22-21(26)17-8-12-19(13-9-17)24(27)28/h6-13H,1-2,5,14-15H2,(H,22,26)
InChIKeyUHOARIFSXFTMPW-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.89
Rot. Bonds4

About 4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide

4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide (PubChem CID 90551036) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
PubChem CID90551036
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1ccc(N2CCCCC2=O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O4/c25-20-5-1-2-15-23(20)18-10-6-16(7-11-18)4-3-14-22-21(26)17-8-12-19(13-9-17)24(27)28/h6-13H,1-2,5,14-15H2,(H,22,26)
InChIKeyUHOARIFSXFTMPW-UHFFFAOYSA-N
XLogP2.89
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551034
5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551039
3-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551003
2,2-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propanamide
CID 90550972
2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551027
2,2,2-trifluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
CID 90551162
4-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51325780
1-(4-nitrophenyl)azepan-2-one
CID 58962770
6-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-1H-pyridazine-3-carboxamide
CID 90550936
5-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-1,2-oxazole-3-carboxamide
CID 90551143
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pentanamide
CID 90550971
2-(4-ethoxyphenyl)-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
CID 90551074

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
The IUPAC name of 4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide (CID 90551036) is 4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide.
What is the SMILES notation for 4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
The canonical SMILES for 4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide is O=C(NCC#Cc1ccc(N2CCCCC2=O)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
The InChIKey is UHOARIFSXFTMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-20-5-1-2-15-23(20)18-10-6-16(7-11-18)4-3-14-22-21(26)17-8-12-19(13-9-17)24(27)28/h6-13H,1-2,5,14-15H2,(H,22,26).
What are the key properties of 4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide has a molecular weight of 377.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide is sourced from PubChem (CID 90551036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).