(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide

C21H32N2O3 — CID 100761338

IUPAC(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide
SMILESCCCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCCC)c(C#N)c1
InChIInChI=1S/C21H32N2O3/c1-5-8-10-13-21(4,26-7-3)20(24)23-18-11-12-19(17(15-18)16-22)25-14-9-6-2/h11-12,15H,5-10,13-14H2,1-4H3,(H,23,24)/t21-/m0/s1
InChIKeyHIRYOWLUBCGYLA-NRFANRHFSA-N
MW360.50 g/mol
LogP5.05
Rot. Bonds12

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

(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide (PubChem CID 100761338) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide.

Molecular Properties

Compound Name(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide
PubChem CID100761338
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide
SMILESCCCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCCC)c(C#N)c1
InChIInChI=1S/C21H32N2O3/c1-5-8-10-13-21(4,26-7-3)20(24)23-18-11-12-19(17(15-18)16-22)25-14-9-6-2/h11-12,15H,5-10,13-14H2,1-4H3,(H,23,24)/t21-/m0/s1
InChIKeyHIRYOWLUBCGYLA-NRFANRHFSA-N
XLogP5.05
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.05
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

(2S)-N-(3-cyano-4-propoxyphenyl)-2-ethoxy-2-methylhexanamide
CID 100760858
(2R)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 100759539
(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 100759542
N-(3-cyano-4-methoxyphenyl)-2-methyl-2-propoxyheptanamide
CID 133205393
N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide
CID 133229817
(2S)-N-(3-cyano-4-methoxyphenyl)-2-ethoxy-2-methylpentanamide
CID 100760136
N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide
CID 100763865
N-(3-cyano-4-methoxyphenyl)-2-methyl-2-propoxyhexanamide
CID 133205355
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide
CID 133229857
N-(4-butoxy-3-cyanophenyl)-2-methoxy-2,4-dimethylpentanamide
CID 133229739
[2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate
CID 100766105
(2R)-N-(3-cyano-4-ethoxyphenyl)-2-methyl-2-propoxybutanamide
CID 100764215

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide?
The IUPAC name of (2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide (CID 100761338) is (2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide.
What is the SMILES notation for (2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide?
The canonical SMILES for (2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide is CCCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCCC)c(C#N)c1.
What is the InChIKey of (2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide?
The InChIKey is HIRYOWLUBCGYLA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-5-8-10-13-21(4,26-7-3)20(24)23-18-11-12-19(17(15-18)16-22)25-14-9-6-2/h11-12,15H,5-10,13-14H2,1-4H3,(H,23,24)/t21-/m0/s1.
What are the key properties of (2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide?
(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide has a molecular weight of 360.50 g/mol, XLogP of 5.05, 12 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-methylheptanamide is sourced from PubChem (CID 100761338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).