N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide

C25H27N3O2 — CID 159321152

IUPACN-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cc2ccc(C)cc2)c(-c2cc(N(C)C)c(=O)n(C)c2)c1
InChIInChI=1S/C25H27N3O2/c1-6-24(29)26-21-12-11-19(13-18-9-7-17(2)8-10-18)22(15-21)20-14-23(27(3)4)25(30)28(5)16-20/h6-12,14-16H,1,13H2,2-5H3,(H,26,29)
InChIKeyLDTXDMQPYFEHMP-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.14
Rot. Bonds6

About N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide

N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide (PubChem CID 159321152) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide
PubChem CID159321152
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC NameN-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cc2ccc(C)cc2)c(-c2cc(N(C)C)c(=O)n(C)c2)c1
InChIInChI=1S/C25H27N3O2/c1-6-24(29)26-21-12-11-19(13-18-9-7-17(2)8-10-18)22(15-21)20-14-23(27(3)4)25(30)28(5)16-20/h6-12,14-16H,1,13H2,2-5H3,(H,26,29)
InChIKeyLDTXDMQPYFEHMP-UHFFFAOYSA-N
XLogP4.14
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]ethenesulfonamide;bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]ethenesulfonamide);bis(N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide)
CID 163773874
N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2,6-dimethylphenyl)methyl]phenyl]prop-2-enamide
CID 149379201
N-[4-[(4-fluorophenyl)methyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 159974677
N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-(4-methylanilino)phenyl]ethenesulfonamide
CID 146575652
N-[4-(4-chloroanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
CID 146575637
N-[4-(2-fluoro-4-methylphenoxy)-3-[1-methyl-5-(4-methyl-2-oxopentyl)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
CID 163934488
N-[4-(4-fluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
CID 146524990
N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-[(2-fluoro-4-methylphenyl)methyl]phenyl]-N-methylprop-2-enamide
CID 163874635
N-[4-[(2,6-dimethylphenyl)methyl]-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]prop-2-ynamide
CID 161445844
N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 163606480
N-[5-benzyl-8-(4-methylphenyl)-6-oxo-11H-benzo[b][1,4]benzodiazepin-3-yl]prop-2-enamide
CID 139445138
[2-[(dimethylamino)methyl]-5-(prop-2-enoylamino)phenyl]boronic acid
CID 46739539

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide (CID 159321152) is N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Cc2ccc(C)cc2)c(-c2cc(N(C)C)c(=O)n(C)c2)c1.
What is the InChIKey of N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide?
The InChIKey is LDTXDMQPYFEHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-6-24(29)26-21-12-11-19(13-18-9-7-17(2)8-10-18)22(15-21)20-14-23(27(3)4)25(30)28(5)16-20/h6-12,14-16H,1,13H2,2-5H3,(H,26,29).
What are the key properties of N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide?
N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide has a molecular weight of 401.51 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 159321152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).