N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylbenzamide

C35H33N3O2 — CID 20773969

IUPACN-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylbenzamide
SMILESC=CCNC(=O)C(c1ccccc1)N1CC=C(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C35H33N3O2/c1-2-23-36-35(40)33(29-13-7-4-8-14-29)38-24-21-27(22-25-38)26-17-19-30(20-18-26)37-34(39)32-16-10-9-15-31(32)28-11-5-3-6-12-28/h2-21,33H,1,22-25H2,(H,36,40)(H,37,39)
InChIKeyVAGQIKKMUPAEKO-UHFFFAOYSA-N
MW527.67 g/mol
LogP6.74
Rot. Bonds9

About N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylbenzamide

N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylbenzamide (PubChem CID 20773969) has the molecular formula C35H33N3O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylbenzamide
PubChem CID20773969
Molecular FormulaC35H33N3O2
Molecular Weight527.67 g/mol
Exact Mass527.26
IUPAC NameN-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylbenzamide
SMILESC=CCNC(=O)C(c1ccccc1)N1CC=C(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C35H33N3O2/c1-2-23-36-35(40)33(29-13-7-4-8-14-29)38-24-21-27(22-25-38)26-17-19-30(20-18-26)37-34(39)32-16-10-9-15-31(32)28-11-5-3-6-12-28/h2-21,33H,1,22-25H2,(H,36,40)(H,37,39)
InChIKeyVAGQIKKMUPAEKO-UHFFFAOYSA-N
XLogP6.74
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58787312
N-[4-[4-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20773998
N-[4-[1-[2-(2-aminoethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59127990
N-[4-[1-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59128021
2-[4-(1,1-difluoroethyl)phenyl]-N-[4-[1-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]phenyl]benzamide
CID 20773831
N-hydroxy-2-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-phenylacetamide
CID 145487518
N-cyclopropyl-2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenylacetamide
CID 18125145
N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741414
methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
CID 22499399
N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774065
(2S)-4-methyl-2-[[2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]acetyl]amino]pentanoic acid
CID 150996120
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]phenyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774054

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylbenzamide?
The IUPAC name of N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylbenzamide (CID 20773969) is N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylbenzamide?
The canonical SMILES for N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylbenzamide is C=CCNC(=O)C(c1ccccc1)N1CC=C(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)CC1.
What is the InChIKey of N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylbenzamide?
The InChIKey is VAGQIKKMUPAEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O2/c1-2-23-36-35(40)33(29-13-7-4-8-14-29)38-24-21-27(22-25-38)26-17-19-30(20-18-26)37-34(39)32-16-10-9-15-31(32)28-11-5-3-6-12-28/h2-21,33H,1,22-25H2,(H,36,40)(H,37,39).
What are the key properties of N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylbenzamide?
N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylbenzamide has a molecular weight of 527.67 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-oxo-1-phenyl-2-(prop-2-enylamino)ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylbenzamide is sourced from PubChem (CID 20773969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).