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

C22H21ClN2O3 — CID 90551033

IUPAC5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCC#Cc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C22H21ClN2O3/c1-28-20-12-9-17(23)15-19(20)22(27)24-13-4-5-16-7-10-18(11-8-16)25-14-3-2-6-21(25)26/h7-12,15H,2-3,6,13-14H2,1H3,(H,24,27)
InChIKeyAEJKAVFGSXUWSZ-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.65
Rot. Bonds4

About 5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide

5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide (PubChem CID 90551033) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
PubChem CID90551033
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCC#Cc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C22H21ClN2O3/c1-28-20-12-9-17(23)15-19(20)22(27)24-13-4-5-16-7-10-18(11-8-16)25-14-3-2-6-21(25)26/h7-12,15H,2-3,6,13-14H2,1H3,(H,24,27)
InChIKeyAEJKAVFGSXUWSZ-UHFFFAOYSA-N
XLogP3.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
3-methoxy-1-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide
CID 90551137
5-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2-methoxybenzamide
CID 90548144
2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551027
3-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551003
2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551034
2,2-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propanamide
CID 90550972
5-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-1,2-oxazole-3-carboxamide
CID 90551143
2,2,2-trifluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
CID 90551162
6-oxo-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-1H-pyridazine-3-carboxamide
CID 90550936
2-(4-ethoxyphenyl)-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
CID 90551074
4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551036

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide (CID 90551033) is 5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide is COc1ccc(Cl)cc1C(=O)NCC#Cc1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of 5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
The InChIKey is AEJKAVFGSXUWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-28-20-12-9-17(23)15-19(20)22(27)24-13-4-5-16-7-10-18(11-8-16)25-14-3-2-6-21(25)26/h7-12,15H,2-3,6,13-14H2,1H3,(H,24,27).
What are the key properties of 5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide?
5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide has a molecular weight of 396.87 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide is sourced from PubChem (CID 90551033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).