1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate

C30H38N4O4 — CID 143710066

IUPAC1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate
SMILESCCOC(=O)C(CCCC/N=C(\C)N)NC=O.Cc1cccn(C(c2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C19H17NO.C11H21N3O3/c1-15-9-8-14-20(19(15)21)18(16-10-4-2-5-11-16)17-12-6-3-7-13-17;1-3-17-11(16)10(14-8-15)6-4-5-7-13-9(2)12/h2-14,18H,1H3;8,10H,3-7H2,1-2H3,(H2,12,13)(H,14,15)
InChIKeyGMISPMLUKRTACZ-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.01
Rot. Bonds12

About 1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate

1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate (PubChem CID 143710066) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate.

Molecular Properties

Compound Name1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate
PubChem CID143710066
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC Name1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate
SMILESCCOC(=O)C(CCCC/N=C(\C)N)NC=O.Cc1cccn(C(c2ccccc2)c2ccccc2)c1=O
InChIInChI=1S/C19H17NO.C11H21N3O3/c1-15-9-8-14-20(19(15)21)18(16-10-4-2-5-11-16)17-12-6-3-7-13-17;1-3-17-11(16)10(14-8-15)6-4-5-7-13-9(2)12/h2-14,18H,1H3;8,10H,3-7H2,1-2H3,(H2,12,13)(H,14,15)
InChIKeyGMISPMLUKRTACZ-UHFFFAOYSA-N
XLogP4.01
TPSA115.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate with MolForge

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Related Compounds

1-[bis(3-methylphenyl)methyl]-3-methylpyridin-2-one;5-(diaminomethylideneamino)-2-formamidopentanoic acid
CID 143710147
(2R)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid;methyl (2R)-5-(1-aminoethylideneamino)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoate;2,2,2-trifluoroacetaldehyde
CID 162148557
(2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25158029
tert-butyl (2S)-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]-5-[[(ethoxycarbonylamino)-(propan-2-ylamino)methylidene]amino]pentanoate
CID 86622143
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
(2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 89250492
ethyl (2S)-6-amino-2-formamidohexanoate
CID 57231978
2-(3-methyl-2-oxo-1-pyridinyl)pentanoic acid
CID 82032056
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
6-(1-aminoethylideneamino)-2-methylhexanoic acid
CID 158122286
methyl (2S)-4-amino-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]butanoate
CID 59774998
ethyl 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 75166606

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate?
The IUPAC name of 1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate (CID 143710066) is 1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate.
What is the SMILES notation for 1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate?
The canonical SMILES for 1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate is CCOC(=O)C(CCCC/N=C(\C)N)NC=O.Cc1cccn(C(c2ccccc2)c2ccccc2)c1=O.
What is the InChIKey of 1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate?
The InChIKey is GMISPMLUKRTACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO.C11H21N3O3/c1-15-9-8-14-20(19(15)21)18(16-10-4-2-5-11-16)17-12-6-3-7-13-17;1-3-17-11(16)10(14-8-15)6-4-5-7-13-9(2)12/h2-14,18H,1H3;8,10H,3-7H2,1-2H3,(H2,12,13)(H,14,15).
What are the key properties of 1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate?
1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate has a molecular weight of 518.66 g/mol, XLogP of 4.01, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-methylpyridin-2-one;ethyl 6-(1-aminoethylideneamino)-2-formamidohexanoate is sourced from PubChem (CID 143710066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).