(3S,4S)-3-acetyl-N-[(4-tert-butylphenyl)methyl]-2,4-dimethylhexanamide

C21H33NO2 — CID 71095008

IUPAC(3S,4S)-3-acetyl-N-[(4-tert-butylphenyl)methyl]-2,4-dimethylhexanamide
SMILESCC[C@H](C)[C@H](C(C)=O)C(C)C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H33NO2/c1-8-14(2)19(16(4)23)15(3)20(24)22-13-17-9-11-18(12-10-17)21(5,6)7/h9-12,14-15,19H,8,13H2,1-7H3,(H,22,24)/t14-,15?,19-/m0/s1
InChIKeyYJNYDLPRNDTIFG-OCGXIWQUSA-N
MW331.50 g/mol
LogP4.49
Rot. Bonds7

About (3S,4S)-3-acetyl-N-[(4-tert-butylphenyl)methyl]-2,4-dimethylhexanamide

(3S,4S)-3-acetyl-N-[(4-tert-butylphenyl)methyl]-2,4-dimethylhexanamide (PubChem CID 71095008) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (3S,4S)-3-acetyl-N-[(4-tert-butylphenyl)methyl]-2,4-dimethylhexanamide.

Molecular Properties

Compound Name(3S,4S)-3-acetyl-N-[(4-tert-butylphenyl)methyl]-2,4-dimethylhexanamide
PubChem CID71095008
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name(3S,4S)-3-acetyl-N-[(4-tert-butylphenyl)methyl]-2,4-dimethylhexanamide
SMILESCC[C@H](C)[C@H](C(C)=O)C(C)C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H33NO2/c1-8-14(2)19(16(4)23)15(3)20(24)22-13-17-9-11-18(12-10-17)21(5,6)7/h9-12,14-15,19H,8,13H2,1-7H3,(H,22,24)/t14-,15?,19-/m0/s1
InChIKeyYJNYDLPRNDTIFG-OCGXIWQUSA-N
XLogP4.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S,4S)-3-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dimethylhexanamide
CID 71095009
S-[(2S)-3-[(4-tert-butylphenyl)methylamino]-2-methyl-3-oxopropyl] ethanethioate
CID 175354014
2-(4-tert-butylphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 132652045
(2S)-2-amino-N-[(4-tert-butylphenyl)methyl]-4-methylpentanamide;hydrochloride
CID 119707445
N-[(4-tert-butylphenyl)methyl]-2,2-diphenylacetamide
CID 2225639
4-[[2-[(4-tert-butylbenzoyl)amino]propanoylamino]methyl]-N-methylbenzamide
CID 55575519
N-[(4-tert-butylphenyl)methyl]-2-hydroxyacetamide
CID 69343221
N-[(4-tert-butylphenyl)methyl]-N',N'-di(propan-2-yl)oxamide
CID 155669977
N-benzyl-2-(4-tert-butylanilino)propanamide
CID 134062813
3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid
CID 115163373
2-[(4-tert-butylphenyl)methylamino]-N-propan-2-ylpropanamide
CID 115750730
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9208122

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-acetyl-N-[(4-tert-butylphenyl)methyl]-2,4-dimethylhexanamide?
The IUPAC name of (3S,4S)-3-acetyl-N-[(4-tert-butylphenyl)methyl]-2,4-dimethylhexanamide (CID 71095008) is (3S,4S)-3-acetyl-N-[(4-tert-butylphenyl)methyl]-2,4-dimethylhexanamide.
What is the SMILES notation for (3S,4S)-3-acetyl-N-[(4-tert-butylphenyl)methyl]-2,4-dimethylhexanamide?
The canonical SMILES for (3S,4S)-3-acetyl-N-[(4-tert-butylphenyl)methyl]-2,4-dimethylhexanamide is CC[C@H](C)[C@H](C(C)=O)C(C)C(=O)NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (3S,4S)-3-acetyl-N-[(4-tert-butylphenyl)methyl]-2,4-dimethylhexanamide?
The InChIKey is YJNYDLPRNDTIFG-OCGXIWQUSA-N. The full InChI is InChI=1S/C21H33NO2/c1-8-14(2)19(16(4)23)15(3)20(24)22-13-17-9-11-18(12-10-17)21(5,6)7/h9-12,14-15,19H,8,13H2,1-7H3,(H,22,24)/t14-,15?,19-/m0/s1.
What are the key properties of (3S,4S)-3-acetyl-N-[(4-tert-butylphenyl)methyl]-2,4-dimethylhexanamide?
(3S,4S)-3-acetyl-N-[(4-tert-butylphenyl)methyl]-2,4-dimethylhexanamide has a molecular weight of 331.50 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-acetyl-N-[(4-tert-butylphenyl)methyl]-2,4-dimethylhexanamide is sourced from PubChem (CID 71095008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).