N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(3-methoxyphenoxy)-2-(4-oxobutyl)benzamide

C31H37NO4 — CID 142214166

IUPACN-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(3-methoxyphenoxy)-2-(4-oxobutyl)benzamide
SMILESCOc1cccc(Oc2ccc(CCCC=O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIInChI=1S/C31H37NO4/c1-21(2)15-30(25-17-22(3)16-23(4)18-25)32-31(34)29-20-28(13-12-24(29)9-6-7-14-33)36-27-11-8-10-26(19-27)35-5/h8,10-14,16-21,30H,6-7,9,15H2,1-5H3,(H,32,34)/t30-/m1/s1
InChIKeyTZSKSCPLTWKFRB-SSEXGKCCSA-N
MW487.64 g/mol
LogP7.14
Rot. Bonds12

About N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(3-methoxyphenoxy)-2-(4-oxobutyl)benzamide

N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(3-methoxyphenoxy)-2-(4-oxobutyl)benzamide (PubChem CID 142214166) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(3-methoxyphenoxy)-2-(4-oxobutyl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(3-methoxyphenoxy)-2-(4-oxobutyl)benzamide
PubChem CID142214166
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC NameN-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(3-methoxyphenoxy)-2-(4-oxobutyl)benzamide
SMILESCOc1cccc(Oc2ccc(CCCC=O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1
InChIInChI=1S/C31H37NO4/c1-21(2)15-30(25-17-22(3)16-23(4)18-25)32-31(34)29-20-28(13-12-24(29)9-6-7-14-33)36-27-11-8-10-26(19-27)35-5/h8,10-14,16-21,30H,6-7,9,15H2,1-5H3,(H,32,34)/t30-/m1/s1
InChIKeyTZSKSCPLTWKFRB-SSEXGKCCSA-N
XLogP7.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide
CID 142214087
N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-2-propyl-5-[(2,3,6-trifluorophenyl)methoxy]benzamide
CID 150267915
3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 23016802
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide
CID 23017421
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid
CID 10051189
3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 23017516
N-[1-(4-methoxyphenyl)-3-methylbutyl]-3-methylbenzamide
CID 43916366
2-(3-amino-3-oxopropyl)-N-[1-(3,5-dimethoxyphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide
CID 163551931
3-[2-[[3-methyl-1-(3,4,5-trimethoxyphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017381
3-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 69061365
N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-3-[(4-phenylmethoxyphenyl)methoxy]benzamide
CID 141063892
N-[1-(4-methoxyphenyl)-3-methylbutyl]-3,4-dimethylbenzamide
CID 133202746

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(3-methoxyphenoxy)-2-(4-oxobutyl)benzamide?
The IUPAC name of N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(3-methoxyphenoxy)-2-(4-oxobutyl)benzamide (CID 142214166) is N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(3-methoxyphenoxy)-2-(4-oxobutyl)benzamide.
What is the SMILES notation for N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(3-methoxyphenoxy)-2-(4-oxobutyl)benzamide?
The canonical SMILES for N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(3-methoxyphenoxy)-2-(4-oxobutyl)benzamide is COc1cccc(Oc2ccc(CCCC=O)c(C(=O)N[C@H](CC(C)C)c3cc(C)cc(C)c3)c2)c1.
What is the InChIKey of N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(3-methoxyphenoxy)-2-(4-oxobutyl)benzamide?
The InChIKey is TZSKSCPLTWKFRB-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H37NO4/c1-21(2)15-30(25-17-22(3)16-23(4)18-25)32-31(34)29-20-28(13-12-24(29)9-6-7-14-33)36-27-11-8-10-26(19-27)35-5/h8,10-14,16-21,30H,6-7,9,15H2,1-5H3,(H,32,34)/t30-/m1/s1.
What are the key properties of N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(3-methoxyphenoxy)-2-(4-oxobutyl)benzamide?
N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(3-methoxyphenoxy)-2-(4-oxobutyl)benzamide has a molecular weight of 487.64 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(3-methoxyphenoxy)-2-(4-oxobutyl)benzamide is sourced from PubChem (CID 142214166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).