(2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide

C21H32N2O3 — CID 100764723

IUPAC(2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide
SMILESCCCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCC(C)C)c(C#N)c1
InChIInChI=1S/C21H32N2O3/c1-7-10-26-21(6,12-15(2)3)20(24)23-18-8-9-19(17(11-18)13-22)25-14-16(4)5/h8-9,11,15-16H,7,10,12,14H2,1-6H3,(H,23,24)/t21-/m0/s1
InChIKeyYYDWMWPYMMHJAN-NRFANRHFSA-N
MW360.50 g/mol
LogP4.76
Rot. Bonds10

About (2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide

(2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide (PubChem CID 100764723) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide.

Molecular Properties

Compound Name(2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide
PubChem CID100764723
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name(2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide
SMILESCCCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCC(C)C)c(C#N)c1
InChIInChI=1S/C21H32N2O3/c1-7-10-26-21(6,12-15(2)3)20(24)23-18-8-9-19(17(11-18)13-22)25-14-16(4)5/h8-9,11,15-16H,7,10,12,14H2,1-6H3,(H,23,24)/t21-/m0/s1
InChIKeyYYDWMWPYMMHJAN-NRFANRHFSA-N
XLogP4.76
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide
CID 100764728
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxypentanamide
CID 133204118
(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-(2-methylpropoxy)phenyl]-2-cyclopropyl-2-propoxypropanamide
CID 133205492
N-(4-butoxy-3-cyanophenyl)-2-methoxy-2,4-dimethylpentanamide
CID 133229739
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,2-dimethylpropanamide
CID 100751118
(2R)-N-(3-cyano-4-ethoxyphenyl)-2-methyl-2-propoxybutanamide
CID 100764215
(2S)-N-(3-cyano-4-methoxyphenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 100759496
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide
CID 133229857
N-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide
CID 100765606
N-(3-cyano-4-propan-2-yloxyphenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 133230029

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide?
The IUPAC name of (2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide (CID 100764723) is (2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide.
What is the SMILES notation for (2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide?
The canonical SMILES for (2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide is CCCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCC(C)C)c(C#N)c1.
What is the InChIKey of (2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide?
The InChIKey is YYDWMWPYMMHJAN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-7-10-26-21(6,12-15(2)3)20(24)23-18-8-9-19(17(11-18)13-22)25-14-16(4)5/h8-9,11,15-16H,7,10,12,14H2,1-6H3,(H,23,24)/t21-/m0/s1.
What are the key properties of (2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide?
(2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide has a molecular weight of 360.50 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide is sourced from PubChem (CID 100764723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).