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

C22H21ClN4O2 — CID 146575637

IUPACN-[4-(4-chloroanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Nc2ccc(Cl)cc2)c(-c2cc(NC)c(=O)n(C)c2)c1
InChIInChI=1S/C22H21ClN4O2/c1-4-21(28)26-17-9-10-19(25-16-7-5-15(23)6-8-16)18(12-17)14-11-20(24-2)22(29)27(3)13-14/h4-13,24-25H,1H2,2-3H3,(H,26,28)
InChIKeyTZHKONLMTBGHLJ-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.62
Rot. Bonds6

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

N-[4-(4-chloroanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide (PubChem CID 146575637) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is N-[4-(4-chloroanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-chloroanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
PubChem CID146575637
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC NameN-[4-(4-chloroanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Nc2ccc(Cl)cc2)c(-c2cc(NC)c(=O)n(C)c2)c1
InChIInChI=1S/C22H21ClN4O2/c1-4-21(28)26-17-9-10-19(25-16-7-5-15(23)6-8-16)18(12-17)14-11-20(24-2)22(29)27(3)13-14/h4-13,24-25H,1H2,2-3H3,(H,26,28)
InChIKeyTZHKONLMTBGHLJ-UHFFFAOYSA-N
XLogP4.62
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-fluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide
CID 146524990
N-[4-(2,6-dimethylanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-ynamide
CID 146575656
N-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146525079
N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146574258
N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(4-methylphenyl)methyl]phenyl]prop-2-enamide
CID 159321152
N-[4-methoxy-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 163606480
N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-[(2,6-dimethylphenyl)methyl]phenyl]prop-2-enamide
CID 149379201
N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide
CID 101043726
2-[[5-[2-(2,6-dimethylphenoxy)-5-(prop-2-enoylamino)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-N-ethyl-3-methylbutanamide
CID 146575494
N-[4-(2,6-dimethylanilino)-3-(3,6-dimethyl-7-oxo-[1,2]thiazolo[5,4-c]pyridin-4-yl)phenyl]prop-2-enamide
CID 146576652
N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,6-dimethylanilino)phenyl]prop-2-enamide
CID 146575699
N-[3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]-4-propan-2-yloxyphenyl]ethenesulfonamide
CID 146575864

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-(4-chloroanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide (CID 146575637) is N-[4-(4-chloroanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(4-chloroanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(4-chloroanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Nc2ccc(Cl)cc2)c(-c2cc(NC)c(=O)n(C)c2)c1.
What is the InChIKey of N-[4-(4-chloroanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide?
The InChIKey is TZHKONLMTBGHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-4-21(28)26-17-9-10-19(25-16-7-5-15(23)6-8-16)18(12-17)14-11-20(24-2)22(29)27(3)13-14/h4-13,24-25H,1H2,2-3H3,(H,26,28).
What are the key properties of N-[4-(4-chloroanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide?
N-[4-(4-chloroanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide has a molecular weight of 408.89 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroanilino)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146575637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).