4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid

C19H20N2O3 — CID 133052756

IUPAC4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid
SMILESCN(CCC(c1ccccc1)c1ccccn1)C(=O)C=CC(=O)O
InChIInChI=1S/C19H20N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-11,13,16H,12,14H2,1H3,(H,23,24)
InChIKeyNQGDWANJMZMGLN-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.70
Rot. Bonds7

About 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid

4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid (PubChem CID 133052756) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid
PubChem CID133052756
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid
SMILESCN(CCC(c1ccccc1)c1ccccn1)C(=O)C=CC(=O)O
InChIInChI=1S/C19H20N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-11,13,16H,12,14H2,1H3,(H,23,24)
InChIKeyNQGDWANJMZMGLN-UHFFFAOYSA-N
XLogP2.70
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
CID 6433334
(3R)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
CID 52949763
(3R)-N-methoxy-N-methyl-3-phenyl-3-pyridin-2-ylpropan-1-amine
CID 125488138
(4S)-4-phenyl-4-pyridin-2-ylbutanoic acid
CID 95562119
(3R)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
CID 6328079
4-[methyl-[phenyl(pyridin-2-yl)methyl]amino]butanoic acid
CID 65067919
ethyl 4-[3-(dimethylamino)-1-pyridin-2-ylpropyl]benzoate
CID 10222746
(E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid
CID 54874915
N,N-dimethyl-2-phenyl-2-pyridin-2-ylethanamine;hydrochloride
CID 54610221
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid;N-(4-hydroxyphenyl)acetamide;bis(2-(methylamino)-1-phenylpropan-1-ol);sulfuric acid
CID 24847936
calcium;3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 69305247
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-hydroxybutanedioic acid
CID 69128691

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid (CID 133052756) is 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid is CN(CCC(c1ccccc1)c1ccccn1)C(=O)C=CC(=O)O.
What is the InChIKey of 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is NQGDWANJMZMGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-21(18(22)10-11-19(23)24)14-12-16(15-7-3-2-4-8-15)17-9-5-6-13-20-17/h2-11,13,16H,12,14H2,1H3,(H,23,24).
What are the key properties of 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid?
4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(3-phenyl-3-pyridin-2-ylpropyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 133052756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).