2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide

C31H39NO2 — CID 142214087

IUPAC2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide
SMILESCCCCc1ccc(OCc2ccccc2)cc1C(=O)NC(CC(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C31H39NO2/c1-6-7-13-26-14-15-28(34-21-25-11-9-8-10-12-25)20-29(26)31(33)32-30(16-22(2)3)27-18-23(4)17-24(5)19-27/h8-12,14-15,17-20,22,30H,6-7,13,16,21H2,1-5H3,(H,32,33)
InChIKeyNYTOAXBETMHCCD-UHFFFAOYSA-N
MW457.66 g/mol
LogP7.74
Rot. Bonds11

About 2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide

2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide (PubChem CID 142214087) has the molecular formula C31H39NO2 and a molecular weight of 457.66 g/mol. Its IUPAC name is 2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide.

Molecular Properties

Compound Name2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide
PubChem CID142214087
Molecular FormulaC31H39NO2
Molecular Weight457.66 g/mol
Exact Mass457.30
IUPAC Name2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide
SMILESCCCCc1ccc(OCc2ccccc2)cc1C(=O)NC(CC(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C31H39NO2/c1-6-7-13-26-14-15-28(34-21-25-11-9-8-10-12-25)20-29(26)31(33)32-30(16-22(2)3)27-18-23(4)17-24(5)19-27/h8-12,14-15,17-20,22,30H,6-7,13,16,21H2,1-5H3,(H,32,33)
InChIKeyNYTOAXBETMHCCD-UHFFFAOYSA-N
XLogP7.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide
CID 150267915
N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-3-[(4-phenylmethoxyphenyl)methoxy]benzamide
CID 141063892
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid
CID 10051189
N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylbenzamide
CID 150767795
2-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]propanoic acid
CID 172797151
3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 23017516
N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(3-methoxyphenoxy)-2-(4-oxobutyl)benzamide
CID 142214166
3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid
CID 23017368
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide
CID 23017421
3-[2-[[3-methyl-1-(3,4,5-trimethoxyphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017381
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid
CID 10481277
5-[(3-cyanophenoxy)methyl]-N-[1-(3,5-dimethylphenyl)propyl]-2-propylbenzamide
CID 142214210

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide?
The IUPAC name of 2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide (CID 142214087) is 2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide.
What is the SMILES notation for 2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide?
The canonical SMILES for 2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide is CCCCc1ccc(OCc2ccccc2)cc1C(=O)NC(CC(C)C)c1cc(C)cc(C)c1.
What is the InChIKey of 2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide?
The InChIKey is NYTOAXBETMHCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO2/c1-6-7-13-26-14-15-28(34-21-25-11-9-8-10-12-25)20-29(26)31(33)32-30(16-22(2)3)27-18-23(4)17-24(5)19-27/h8-12,14-15,17-20,22,30H,6-7,13,16,21H2,1-5H3,(H,32,33).
What are the key properties of 2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide?
2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide has a molecular weight of 457.66 g/mol, XLogP of 7.74, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide is sourced from PubChem (CID 142214087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).