(2S)-N-(4-butoxy-3,5-dimethylphenyl)-2-ethoxy-2-methylbutanamide

C19H31NO3 — CID 100722577

IUPAC(2S)-N-(4-butoxy-3,5-dimethylphenyl)-2-ethoxy-2-methylbutanamide
SMILESCCCCOc1c(C)cc(NC(=O)[C@](C)(CC)OCC)cc1C
InChIInChI=1S/C19H31NO3/c1-7-10-11-22-17-14(4)12-16(13-15(17)5)20-18(21)19(6,8-2)23-9-3/h12-13H,7-11H2,1-6H3,(H,20,21)/t19-/m0/s1
InChIKeyMRQITKQTNGXSMY-IBGZPJMESA-N
MW321.46 g/mol
LogP4.63
Rot. Bonds9

About (2S)-N-(4-butoxy-3,5-dimethylphenyl)-2-ethoxy-2-methylbutanamide

(2S)-N-(4-butoxy-3,5-dimethylphenyl)-2-ethoxy-2-methylbutanamide (PubChem CID 100722577) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is (2S)-N-(4-butoxy-3,5-dimethylphenyl)-2-ethoxy-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-(4-butoxy-3,5-dimethylphenyl)-2-ethoxy-2-methylbutanamide
PubChem CID100722577
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name(2S)-N-(4-butoxy-3,5-dimethylphenyl)-2-ethoxy-2-methylbutanamide
SMILESCCCCOc1c(C)cc(NC(=O)[C@](C)(CC)OCC)cc1C
InChIInChI=1S/C19H31NO3/c1-7-10-11-22-17-14(4)12-16(13-15(17)5)20-18(21)19(6,8-2)23-9-3/h12-13H,7-11H2,1-6H3,(H,20,21)/t19-/m0/s1
InChIKeyMRQITKQTNGXSMY-IBGZPJMESA-N
XLogP4.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butoxy-3,5-dimethylphenyl)-2-ethoxy-2-methylbutanamide
CID 133246537
N-(3,5-dimethyl-4-propoxyphenyl)-2-ethoxy-2-methylheptanamide
CID 133246762
(2R)-N-(4-butoxy-3,5-dimethylphenyl)-2-methoxy-2-methylheptanamide
CID 100702377
(2S)-N-(3,5-dimethyl-4-propoxyphenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 100723924
(2R)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-2-ethoxy-2-methylbutanamide
CID 100722558
(2S)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-2-ethoxy-2-methylbutanamide
CID 100722553
N-(4-ethoxy-3,5-dimethylphenyl)-2,2-dimethylpropanamide
CID 100690476
N-(4-methoxy-3,5-dimethylphenyl)-2-methyl-2-propoxyhexanamide
CID 133254721
(2S)-N-(6-butoxy-5-methyl-3-pyridinyl)-2-ethoxy-2-methylhexanamide
CID 100776691
(2R)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide
CID 100712023
(2R)-2-methoxy-N-(4-methoxy-3,5-dimethylphenyl)-2-methylheptanamide
CID 100702276
(2R)-N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-2-ethoxy-2-methylpentanamide
CID 100725343

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-butoxy-3,5-dimethylphenyl)-2-ethoxy-2-methylbutanamide?
The IUPAC name of (2S)-N-(4-butoxy-3,5-dimethylphenyl)-2-ethoxy-2-methylbutanamide (CID 100722577) is (2S)-N-(4-butoxy-3,5-dimethylphenyl)-2-ethoxy-2-methylbutanamide.
What is the SMILES notation for (2S)-N-(4-butoxy-3,5-dimethylphenyl)-2-ethoxy-2-methylbutanamide?
The canonical SMILES for (2S)-N-(4-butoxy-3,5-dimethylphenyl)-2-ethoxy-2-methylbutanamide is CCCCOc1c(C)cc(NC(=O)[C@](C)(CC)OCC)cc1C.
What is the InChIKey of (2S)-N-(4-butoxy-3,5-dimethylphenyl)-2-ethoxy-2-methylbutanamide?
The InChIKey is MRQITKQTNGXSMY-IBGZPJMESA-N. The full InChI is InChI=1S/C19H31NO3/c1-7-10-11-22-17-14(4)12-16(13-15(17)5)20-18(21)19(6,8-2)23-9-3/h12-13H,7-11H2,1-6H3,(H,20,21)/t19-/m0/s1.
What are the key properties of (2S)-N-(4-butoxy-3,5-dimethylphenyl)-2-ethoxy-2-methylbutanamide?
(2S)-N-(4-butoxy-3,5-dimethylphenyl)-2-ethoxy-2-methylbutanamide has a molecular weight of 321.46 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-butoxy-3,5-dimethylphenyl)-2-ethoxy-2-methylbutanamide is sourced from PubChem (CID 100722577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).