2-(4-butanoyl-3-ethylphenyl)-N-[(4-methylphenyl)methyl]acetamide;3-methylnonane-2,6-dione

C32H45NO4 — CID 168899760

IUPAC2-(4-butanoyl-3-ethylphenyl)-N-[(4-methylphenyl)methyl]acetamide;3-methylnonane-2,6-dione
SMILESCCCC(=O)CCC(C)C(C)=O.CCCC(=O)c1ccc(CC(=O)NCc2ccc(C)cc2)cc1CC
InChIInChI=1S/C22H27NO2.C10H18O2/c1-4-6-21(24)20-12-11-18(13-19(20)5-2)14-22(25)23-15-17-9-7-16(3)8-10-17;1-4-5-10(12)7-6-8(2)9(3)11/h7-13H,4-6,14-15H2,1-3H3,(H,23,25);8H,4-7H2,1-3H3
InChIKeyVGICDCCBJCEHIT-UHFFFAOYSA-N
MW507.72 g/mol
LogP6.76
Rot. Bonds14

About 2-(4-butanoyl-3-ethylphenyl)-N-[(4-methylphenyl)methyl]acetamide;3-methylnonane-2,6-dione

2-(4-butanoyl-3-ethylphenyl)-N-[(4-methylphenyl)methyl]acetamide;3-methylnonane-2,6-dione (PubChem CID 168899760) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is 2-(4-butanoyl-3-ethylphenyl)-N-[(4-methylphenyl)methyl]acetamide;3-methylnonane-2,6-dione.

Molecular Properties

Compound Name2-(4-butanoyl-3-ethylphenyl)-N-[(4-methylphenyl)methyl]acetamide;3-methylnonane-2,6-dione
PubChem CID168899760
Molecular FormulaC32H45NO4
Molecular Weight507.72 g/mol
Exact Mass507.33
IUPAC Name2-(4-butanoyl-3-ethylphenyl)-N-[(4-methylphenyl)methyl]acetamide;3-methylnonane-2,6-dione
SMILESCCCC(=O)CCC(C)C(C)=O.CCCC(=O)c1ccc(CC(=O)NCc2ccc(C)cc2)cc1CC
InChIInChI=1S/C22H27NO2.C10H18O2/c1-4-6-21(24)20-12-11-18(13-19(20)5-2)14-22(25)23-15-17-9-7-16(3)8-10-17;1-4-5-10(12)7-6-8(2)9(3)11/h7-13H,4-6,14-15H2,1-3H3,(H,23,25);8H,4-7H2,1-3H3
InChIKeyVGICDCCBJCEHIT-UHFFFAOYSA-N
XLogP6.76
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methylphenyl)methyl]butanamide
CID 835678
3-bromo-1-(2-ethyl-4-methylphenyl)propan-1-one
CID 134624571
4-amino-N-[(4-methylphenyl)methyl]pentanamide;hydrochloride
CID 120558836
2-(4-acetylphenyl)-N-[(4-acetylphenyl)methyl]acetamide
CID 167869260
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981
N-[(4-methylphenyl)methyl]hexadecanamide
CID 11111158
N-[(4-aminophenyl)methyl]-2-(2,5-dimethylphenyl)acetamide
CID 62539487
N-[[4-(aminomethyl)phenyl]methyl]-2-(4-methylphenyl)acetamide
CID 60917944
2-[4-(chloromethyl)phenyl]-N-[(4-methylphenyl)methyl]acetamide
CID 59915565
N-[(4-methylphenyl)methyl]-3-(propan-2-ylamino)propanamide
CID 60853234
N-[(4-bromophenyl)methyl]-2-(3,4-dimethylphenyl)acetamide
CID 62537978
2-(3-methylphenyl)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]acetamide
CID 112992263

Frequently Asked Questions

What is the IUPAC name of 2-(4-butanoyl-3-ethylphenyl)-N-[(4-methylphenyl)methyl]acetamide;3-methylnonane-2,6-dione?
The IUPAC name of 2-(4-butanoyl-3-ethylphenyl)-N-[(4-methylphenyl)methyl]acetamide;3-methylnonane-2,6-dione (CID 168899760) is 2-(4-butanoyl-3-ethylphenyl)-N-[(4-methylphenyl)methyl]acetamide;3-methylnonane-2,6-dione.
What is the SMILES notation for 2-(4-butanoyl-3-ethylphenyl)-N-[(4-methylphenyl)methyl]acetamide;3-methylnonane-2,6-dione?
The canonical SMILES for 2-(4-butanoyl-3-ethylphenyl)-N-[(4-methylphenyl)methyl]acetamide;3-methylnonane-2,6-dione is CCCC(=O)CCC(C)C(C)=O.CCCC(=O)c1ccc(CC(=O)NCc2ccc(C)cc2)cc1CC.
What is the InChIKey of 2-(4-butanoyl-3-ethylphenyl)-N-[(4-methylphenyl)methyl]acetamide;3-methylnonane-2,6-dione?
The InChIKey is VGICDCCBJCEHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2.C10H18O2/c1-4-6-21(24)20-12-11-18(13-19(20)5-2)14-22(25)23-15-17-9-7-16(3)8-10-17;1-4-5-10(12)7-6-8(2)9(3)11/h7-13H,4-6,14-15H2,1-3H3,(H,23,25);8H,4-7H2,1-3H3.
What are the key properties of 2-(4-butanoyl-3-ethylphenyl)-N-[(4-methylphenyl)methyl]acetamide;3-methylnonane-2,6-dione?
2-(4-butanoyl-3-ethylphenyl)-N-[(4-methylphenyl)methyl]acetamide;3-methylnonane-2,6-dione has a molecular weight of 507.72 g/mol, XLogP of 6.76, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butanoyl-3-ethylphenyl)-N-[(4-methylphenyl)methyl]acetamide;3-methylnonane-2,6-dione is sourced from PubChem (CID 168899760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).