4-ethynyl-N-(4-pyrrolidin-3-ylphenyl)benzamide

C19H18N2O — CID 53250757

IUPAC4-ethynyl-N-(4-pyrrolidin-3-ylphenyl)benzamide
SMILESC#Cc1ccc(C(=O)Nc2ccc(C3CCNC3)cc2)cc1
InChIInChI=1S/C19H18N2O/c1-2-14-3-5-16(6-4-14)19(22)21-18-9-7-15(8-10-18)17-11-12-20-13-17/h1,3-10,17,20H,11-13H2,(H,21,22)
InChIKeyYGLXTJSLKBZUKF-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.00
Rot. Bonds3

About 4-ethynyl-N-(4-pyrrolidin-3-ylphenyl)benzamide

4-ethynyl-N-(4-pyrrolidin-3-ylphenyl)benzamide (PubChem CID 53250757) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 4-ethynyl-N-(4-pyrrolidin-3-ylphenyl)benzamide.

Molecular Properties

Compound Name4-ethynyl-N-(4-pyrrolidin-3-ylphenyl)benzamide
PubChem CID53250757
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name4-ethynyl-N-(4-pyrrolidin-3-ylphenyl)benzamide
SMILESC#Cc1ccc(C(=O)Nc2ccc(C3CCNC3)cc2)cc1
InChIInChI=1S/C19H18N2O/c1-2-14-3-5-16(6-4-14)19(22)21-18-9-7-15(8-10-18)17-11-12-20-13-17/h1,3-10,17,20H,11-13H2,(H,21,22)
InChIKeyYGLXTJSLKBZUKF-UHFFFAOYSA-N
XLogP3.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide
CID 124561571
4-methyl-N-[4-[(3S)-piperidin-3-yl]phenyl]benzamide
CID 124566433
4-ethoxy-N-[4-[(3R)-piperidin-3-yl]phenyl]benzamide
CID 124566261
N-(4-piperidin-3-ylphenyl)-4-propylbenzamide
CID 53251423
1-phenyl-3-[4-[(3R)-pyrrolidin-3-yl]phenyl]urea
CID 124566335
6-pyrazol-1-yl-N-(4-pyrrolidin-3-ylphenyl)pyridine-3-carboxamide;hydrochloride
CID 67241156
2,4-dichloro-N-[4-[(3R)-pyrrolidin-3-yl]phenyl]benzamide
CID 124566217
N-(2-oxo-3H-1,3-benzothiazol-6-yl)-4-piperidin-3-ylbenzamide
CID 167835937
N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;hydrochloride
CID 67239256
3-[4-[(4-piperidin-4-ylphenyl)carbamoyl]phenyl]propanoic acid;hydrochloride
CID 67844932
N-[4-[(3S)-piperidin-3-yl]phenyl]-6-propylpyridine-3-carboxamide
CID 67241110
1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;hydrochloride
CID 67238951

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-N-(4-pyrrolidin-3-ylphenyl)benzamide?
The IUPAC name of 4-ethynyl-N-(4-pyrrolidin-3-ylphenyl)benzamide (CID 53250757) is 4-ethynyl-N-(4-pyrrolidin-3-ylphenyl)benzamide.
What is the SMILES notation for 4-ethynyl-N-(4-pyrrolidin-3-ylphenyl)benzamide?
The canonical SMILES for 4-ethynyl-N-(4-pyrrolidin-3-ylphenyl)benzamide is C#Cc1ccc(C(=O)Nc2ccc(C3CCNC3)cc2)cc1.
What is the InChIKey of 4-ethynyl-N-(4-pyrrolidin-3-ylphenyl)benzamide?
The InChIKey is YGLXTJSLKBZUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c1-2-14-3-5-16(6-4-14)19(22)21-18-9-7-15(8-10-18)17-11-12-20-13-17/h1,3-10,17,20H,11-13H2,(H,21,22).
What are the key properties of 4-ethynyl-N-(4-pyrrolidin-3-ylphenyl)benzamide?
4-ethynyl-N-(4-pyrrolidin-3-ylphenyl)benzamide has a molecular weight of 290.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N-(4-pyrrolidin-3-ylphenyl)benzamide is sourced from PubChem (CID 53250757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).