(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide

C20H30N2O3 — CID 100759542

IUPAC(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
SMILESCCCCOc1ccc(NC(=O)[C@](C)(CC(C)C)OCC)cc1C#N
InChIInChI=1S/C20H30N2O3/c1-6-8-11-24-18-10-9-17(12-16(18)14-21)22-19(23)20(5,25-7-2)13-15(3)4/h9-10,12,15H,6-8,11,13H2,1-5H3,(H,22,23)/t20-/m0/s1
InChIKeyHMJSVOQOBJJDNW-FQEVSTJZSA-N
MW346.47 g/mol
LogP4.52
Rot. Bonds10

About (2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide

(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide (PubChem CID 100759542) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
PubChem CID100759542
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
SMILESCCCCOc1ccc(NC(=O)[C@](C)(CC(C)C)OCC)cc1C#N
InChIInChI=1S/C20H30N2O3/c1-6-8-11-24-18-10-9-17(12-16(18)14-21)22-19(23)20(5,25-7-2)13-15(3)4/h9-10,12,15H,6-8,11,13H2,1-5H3,(H,22,23)/t20-/m0/s1
InChIKeyHMJSVOQOBJJDNW-FQEVSTJZSA-N
XLogP4.52
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 100759539
N-(4-butoxy-3-cyanophenyl)-2-methoxy-2,4-dimethylpentanamide
CID 133229739
(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide
CID 100761338
(2S)-N-(3-cyano-4-propoxyphenyl)-2-ethoxy-2-methylhexanamide
CID 100760858
(2S)-N-(3-cyano-4-methoxyphenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 100759496
N-(3-cyano-4-propan-2-yloxyphenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 133230029
(2R)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide
CID 100764728
(2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide
CID 100764723
N-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide
CID 100765606
methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate
CID 133230017
N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide
CID 100763865
N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide
CID 133229817

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide?
The IUPAC name of (2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide (CID 100759542) is (2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide.
What is the SMILES notation for (2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide?
The canonical SMILES for (2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide is CCCCOc1ccc(NC(=O)[C@](C)(CC(C)C)OCC)cc1C#N.
What is the InChIKey of (2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide?
The InChIKey is HMJSVOQOBJJDNW-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-6-8-11-24-18-10-9-17(12-16(18)14-21)22-19(23)20(5,25-7-2)13-15(3)4/h9-10,12,15H,6-8,11,13H2,1-5H3,(H,22,23)/t20-/m0/s1.
What are the key properties of (2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide?
(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide has a molecular weight of 346.47 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide is sourced from PubChem (CID 100759542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).