1-[(3-amino-2-methylphenyl)methyl]-5-[1-(butan-2-ylamino)ethenyl]-N-methyl-2-oxopyridine-3-carboxamide

C21H28N4O2 — CID 126676878

IUPAC1-[(3-amino-2-methylphenyl)methyl]-5-[1-(butan-2-ylamino)ethenyl]-N-methyl-2-oxopyridine-3-carboxamide
SMILESC=C(NC(C)CC)c1cc(C(=O)NC)c(=O)n(Cc2cccc(N)c2C)c1
InChIInChI=1S/C21H28N4O2/c1-6-13(2)24-15(4)17-10-18(20(26)23-5)21(27)25(12-17)11-16-8-7-9-19(22)14(16)3/h7-10,12-13,24H,4,6,11,22H2,1-3,5H3,(H,23,26)
InChIKeyUAUUHBURWQBOIQ-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.51
Rot. Bonds7

About 1-[(3-amino-2-methylphenyl)methyl]-5-[1-(butan-2-ylamino)ethenyl]-N-methyl-2-oxopyridine-3-carboxamide

1-[(3-amino-2-methylphenyl)methyl]-5-[1-(butan-2-ylamino)ethenyl]-N-methyl-2-oxopyridine-3-carboxamide (PubChem CID 126676878) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(3-amino-2-methylphenyl)methyl]-5-[1-(butan-2-ylamino)ethenyl]-N-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-amino-2-methylphenyl)methyl]-5-[1-(butan-2-ylamino)ethenyl]-N-methyl-2-oxopyridine-3-carboxamide
PubChem CID126676878
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[(3-amino-2-methylphenyl)methyl]-5-[1-(butan-2-ylamino)ethenyl]-N-methyl-2-oxopyridine-3-carboxamide
SMILESC=C(NC(C)CC)c1cc(C(=O)NC)c(=O)n(Cc2cccc(N)c2C)c1
InChIInChI=1S/C21H28N4O2/c1-6-13(2)24-15(4)17-10-18(20(26)23-5)21(27)25(12-17)11-16-8-7-9-19(22)14(16)3/h7-10,12-13,24H,4,6,11,22H2,1-3,5H3,(H,23,26)
InChIKeyUAUUHBURWQBOIQ-UHFFFAOYSA-N
XLogP2.51
TPSA89.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(butan-2-ylamino)ethenyl]-1-[(4-fluoro-3-methylphenyl)methyl]-N-methyl-2-oxopyridine-3-carboxamide
CID 126675407
1-[(2-fluorophenyl)methyl]-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
CID 126676266
1-(1H-indol-4-ylmethyl)-3-N-methyl-2-oxo-5-N-propan-2-ylpyridine-3,5-dicarboxamide
CID 171638843
5-N-ethyl-3-N-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3,5-dicarboxamide
CID 129022652
3-N-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3,5-dicarboxamide
CID 145267575
1-(1H-indol-4-ylmethyl)-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
CID 126676411
1-[(2-fluoro-3-methylphenyl)methyl]-3-N-methyl-5-N-[(1R,2R)-2-methylcyclopropyl]-2-oxopyridine-3,5-dicarboxamide
CID 126676368
5-[1-[3-(1-acetylpiperidin-4-yl)propylamino]ethenyl]-1-benzyl-N-methyl-2-oxopyridine-3-carboxamide
CID 145279448
1-[(2-buta-1,2-dienyl-3-methylphenyl)methyl]-5-[1-(methylamino)ethenyl]-6-oxopyridine-3-carboxamide
CID 145267492
3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propylcarbamic acid
CID 135341859
5-N-cyclopropyl-3-N-methyl-1-[(2-methyl-1,3-benzoxazol-7-yl)methyl]-2-oxopyridine-3,5-dicarboxamide
CID 139538189
5-(2-cyclopropylacetyl)-N-methyl-1-[(2-methyl-1H-benzimidazol-4-yl)methyl]-2-oxopyridine-3-carboxamide
CID 158748068

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-2-methylphenyl)methyl]-5-[1-(butan-2-ylamino)ethenyl]-N-methyl-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3-amino-2-methylphenyl)methyl]-5-[1-(butan-2-ylamino)ethenyl]-N-methyl-2-oxopyridine-3-carboxamide (CID 126676878) is 1-[(3-amino-2-methylphenyl)methyl]-5-[1-(butan-2-ylamino)ethenyl]-N-methyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3-amino-2-methylphenyl)methyl]-5-[1-(butan-2-ylamino)ethenyl]-N-methyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3-amino-2-methylphenyl)methyl]-5-[1-(butan-2-ylamino)ethenyl]-N-methyl-2-oxopyridine-3-carboxamide is C=C(NC(C)CC)c1cc(C(=O)NC)c(=O)n(Cc2cccc(N)c2C)c1.
What is the InChIKey of 1-[(3-amino-2-methylphenyl)methyl]-5-[1-(butan-2-ylamino)ethenyl]-N-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is UAUUHBURWQBOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-6-13(2)24-15(4)17-10-18(20(26)23-5)21(27)25(12-17)11-16-8-7-9-19(22)14(16)3/h7-10,12-13,24H,4,6,11,22H2,1-3,5H3,(H,23,26).
What are the key properties of 1-[(3-amino-2-methylphenyl)methyl]-5-[1-(butan-2-ylamino)ethenyl]-N-methyl-2-oxopyridine-3-carboxamide?
1-[(3-amino-2-methylphenyl)methyl]-5-[1-(butan-2-ylamino)ethenyl]-N-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-2-methylphenyl)methyl]-5-[1-(butan-2-ylamino)ethenyl]-N-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 126676878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).