N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[3-(1-methylimidazol-2-yl)propyl]phenyl]ethynyl]benzamide

C29H31N3O4 — CID 153039408

IUPACN-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[3-(1-methylimidazol-2-yl)propyl]phenyl]ethynyl]benzamide
SMILESCCC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CCCc3nccn3C)cc2)cc1
InChIInChI=1S/C29H31N3O4/c1-4-25(34)28(26(35)20-33)32(3)29(36)24-16-14-23(15-17-24)13-12-22-10-8-21(9-11-22)6-5-7-27-30-18-19-31(27)2/h8-11,14-19,28,33H,4-7,20H2,1-3H3
InChIKeyVFJOJEPKPMSOET-UHFFFAOYSA-N
MW485.58 g/mol
LogP2.98
Rot. Bonds10

About N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[3-(1-methylimidazol-2-yl)propyl]phenyl]ethynyl]benzamide

N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[3-(1-methylimidazol-2-yl)propyl]phenyl]ethynyl]benzamide (PubChem CID 153039408) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[3-(1-methylimidazol-2-yl)propyl]phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[3-(1-methylimidazol-2-yl)propyl]phenyl]ethynyl]benzamide
PubChem CID153039408
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC NameN-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[3-(1-methylimidazol-2-yl)propyl]phenyl]ethynyl]benzamide
SMILESCCC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CCCc3nccn3C)cc2)cc1
InChIInChI=1S/C29H31N3O4/c1-4-25(34)28(26(35)20-33)32(3)29(36)24-16-14-23(15-17-24)13-12-22-10-8-21(9-11-22)6-5-7-27-30-18-19-31(27)2/h8-11,14-19,28,33H,4-7,20H2,1-3H3
InChIKeyVFJOJEPKPMSOET-UHFFFAOYSA-N
XLogP2.98
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-(3-pyridin-2-ylpropyl)phenyl]ethynyl]benzamide;methane
CID 158348850
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide
CID 152843376
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide
CID 157373344
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]benzamide
CID 56908077
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide
CID 147110302
N-hydroxy-2-[[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 148787720
N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate
CID 161284914
4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 157314572
1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one
CID 79737632
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide
CID 159981981
4-butyl-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 113343131

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[3-(1-methylimidazol-2-yl)propyl]phenyl]ethynyl]benzamide?
The IUPAC name of N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[3-(1-methylimidazol-2-yl)propyl]phenyl]ethynyl]benzamide (CID 153039408) is N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[3-(1-methylimidazol-2-yl)propyl]phenyl]ethynyl]benzamide.
What is the SMILES notation for N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[3-(1-methylimidazol-2-yl)propyl]phenyl]ethynyl]benzamide?
The canonical SMILES for N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[3-(1-methylimidazol-2-yl)propyl]phenyl]ethynyl]benzamide is CCC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CCCc3nccn3C)cc2)cc1.
What is the InChIKey of N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[3-(1-methylimidazol-2-yl)propyl]phenyl]ethynyl]benzamide?
The InChIKey is VFJOJEPKPMSOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-4-25(34)28(26(35)20-33)32(3)29(36)24-16-14-23(15-17-24)13-12-22-10-8-21(9-11-22)6-5-7-27-30-18-19-31(27)2/h8-11,14-19,28,33H,4-7,20H2,1-3H3.
What are the key properties of N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[3-(1-methylimidazol-2-yl)propyl]phenyl]ethynyl]benzamide?
N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[3-(1-methylimidazol-2-yl)propyl]phenyl]ethynyl]benzamide has a molecular weight of 485.58 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-[3-(1-methylimidazol-2-yl)propyl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 153039408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).