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

C21H19N3O4 — CID 90551034

IUPAC2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1ccc(N2CCCCC2=O)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O4/c25-20-9-3-4-15-23(20)17-12-10-16(11-13-17)6-5-14-22-21(26)18-7-1-2-8-19(18)24(27)28/h1-2,7-8,10-13H,3-4,9,14-15H2,(H,22,26)
InChIKeyNHIPUDCDNXFUKT-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.89
Rot. Bonds4

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

2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide (PubChem CID 90551034) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
PubChem CID90551034
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1ccc(N2CCCCC2=O)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O4/c25-20-9-3-4-15-23(20)17-12-10-16(11-13-17)6-5-14-22-21(26)18-7-1-2-8-19(18)24(27)28/h1-2,7-8,10-13H,3-4,9,14-15H2,(H,22,26)
InChIKeyNHIPUDCDNXFUKT-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

5-chloro-2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551039
4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551036
2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551027
2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553994
3-methoxy-1-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide
CID 90551137
2,2-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propanamide
CID 90550972
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-3-phenylpropanamide
CID 90551083
2,2,2-trifluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
CID 90551162
5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551033
2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
CID 90551070
6-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-1H-pyridazine-3-carboxamide
CID 90550936
3-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551003

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
The IUPAC name of 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide (CID 90551034) is 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide.
What is the SMILES notation for 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
The canonical SMILES for 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide is O=C(NCC#Cc1ccc(N2CCCCC2=O)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
The InChIKey is NHIPUDCDNXFUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-20-9-3-4-15-23(20)17-12-10-16(11-13-17)6-5-14-22-21(26)18-7-1-2-8-19(18)24(27)28/h1-2,7-8,10-13H,3-4,9,14-15H2,(H,22,26).
What are the key properties of 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
2-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 2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide is sourced from PubChem (CID 90551034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).