(2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide

C18H26N2O3 — CID 100754949

IUPAC(2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide
SMILESCCCC[C@](C)(OC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C18H26N2O3/c1-6-7-10-18(4,22-5)17(21)20-15-8-9-16(23-13(2)3)14(11-15)12-19/h8-9,11,13H,6-7,10H2,1-5H3,(H,20,21)/t18-/m0/s1
InChIKeyTVZGLEFSXYRJJJ-SFHVURJKSA-N
MW318.42 g/mol
LogP3.88
Rot. Bonds8

About (2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide

(2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide (PubChem CID 100754949) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide.

Molecular Properties

Compound Name(2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide
PubChem CID100754949
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide
SMILESCCCC[C@](C)(OC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C18H26N2O3/c1-6-7-10-18(4,22-5)17(21)20-15-8-9-16(23-13(2)3)14(11-15)12-19/h8-9,11,13H,6-7,10H2,1-5H3,(H,20,21)/t18-/m0/s1
InChIKeyTVZGLEFSXYRJJJ-SFHVURJKSA-N
XLogP3.88
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide
CID 133229855
N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide
CID 133229817
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
N-(3-cyano-4-propan-2-yloxyphenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 133230029
N-(3-cyano-4-methoxyphenyl)-2-methyl-2-propoxyhexanamide
CID 133205355
(2S)-2-methoxy-2-methyl-N-(4-propan-2-yloxyphenyl)hexanamide
CID 100699590
N-(4-butan-2-yloxy-3-methylphenyl)-2-methoxy-2-methylhexanamide
CID 133246040
(2S)-2-ethoxy-2-methyl-N-(3-methyl-4-propan-2-yloxyphenyl)hexanamide
CID 100727452
(2S)-N-(3-cyano-4-propoxyphenyl)-2-ethoxy-2-methylhexanamide
CID 100760858
N-(3-cyano-4-methoxyphenyl)-2-methyl-2-propoxyheptanamide
CID 133205393
[2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate
CID 100766105

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide?
The IUPAC name of (2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide (CID 100754949) is (2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide.
What is the SMILES notation for (2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide?
The canonical SMILES for (2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide is CCCC[C@](C)(OC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1.
What is the InChIKey of (2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide?
The InChIKey is TVZGLEFSXYRJJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-6-7-10-18(4,22-5)17(21)20-15-8-9-16(23-13(2)3)14(11-15)12-19/h8-9,11,13H,6-7,10H2,1-5H3,(H,20,21)/t18-/m0/s1.
What are the key properties of (2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide?
(2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide has a molecular weight of 318.42 g/mol, XLogP of 3.88, 8 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-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide is sourced from PubChem (CID 100754949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).