N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide

C22H21N3O3 — CID 166404475

IUPACN-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)NCc2cc3ccccc3n(C)c2=O)cc1
InChIInChI=1S/C22H21N3O3/c1-3-20(26)23-13-15-8-10-16(11-9-15)21(27)24-14-18-12-17-6-4-5-7-19(17)25(2)22(18)28/h3-12H,1,13-14H2,2H3,(H,23,26)(H,24,27)
InChIKeyWJMQLANTLXWHHV-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.27
Rot. Bonds6

About N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide

N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 166404475) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide
PubChem CID166404475
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccc(C(=O)NCc2cc3ccccc3n(C)c2=O)cc1
InChIInChI=1S/C22H21N3O3/c1-3-20(26)23-13-15-8-10-16(11-9-15)21(27)24-14-18-12-17-6-4-5-7-19(17)25(2)22(18)28/h3-12H,1,13-14H2,2H3,(H,23,26)(H,24,27)
InChIKeyWJMQLANTLXWHHV-UHFFFAOYSA-N
XLogP2.27
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 154796285
1-methyl-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]pyrazole-4-carboxamide
CID 138042455
4-methyl-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]pyridine-3-carboxamide
CID 136545220
N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166420208
1,4-dimethyl-N-[(4-methylphenyl)methyl]-2,3-dioxoquinoxaline-6-carboxamide
CID 6625310
N-[(4-ethylphenyl)methyl]-4-[(4-methyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide
CID 50815654
N-[(4-methoxyphenyl)methyl]-4-[(4-methyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide
CID 50815605
1-methyl-3-[(4-methylphenyl)methyl]quinolin-2-one
CID 166443267
N-[(9-ethylcarbazol-3-yl)methyl]prop-2-enamide
CID 70174564
4-[(1-methyl-2-oxoquinolin-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122015078
N-(2-hydroxy-2,3-dimethylbutyl)-4-[(prop-2-enoylamino)methyl]benzamide
CID 111486450
N-benzyl-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 110683274

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The IUPAC name of N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide (CID 166404475) is N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1ccc(C(=O)NCc2cc3ccccc3n(C)c2=O)cc1.
What is the InChIKey of N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide?
The InChIKey is WJMQLANTLXWHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-3-20(26)23-13-15-8-10-16(11-9-15)21(27)24-14-18-12-17-6-4-5-7-19(17)25(2)22(18)28/h3-12H,1,13-14H2,2H3,(H,23,26)(H,24,27).
What are the key properties of N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide?
N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 375.43 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 166404475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).