(2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide

C22H34N2O3 — CID 100766555

IUPAC(2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide
SMILESCCCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OCC(C)C)cc1C#N
InChIInChI=1S/C22H34N2O3/c1-6-8-9-12-22(5,27-13-7-2)21(25)24-20-11-10-19(14-18(20)15-23)26-16-17(3)4/h10-11,14,17H,6-9,12-13,16H2,1-5H3,(H,24,25)/t22-/m1/s1
InChIKeyRKVDOIOWWDMYDF-JOCHJYFZSA-N
MW374.53 g/mol
LogP5.30
Rot. Bonds12

About (2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide

(2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide (PubChem CID 100766555) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is (2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide.

Molecular Properties

Compound Name(2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide
PubChem CID100766555
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name(2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide
SMILESCCCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OCC(C)C)cc1C#N
InChIInChI=1S/C22H34N2O3/c1-6-8-9-12-22(5,27-13-7-2)21(25)24-20-11-10-19(14-18(20)15-23)26-16-17(3)4/h10-11,14,17H,6-9,12-13,16H2,1-5H3,(H,24,25)/t22-/m1/s1
InChIKeyRKVDOIOWWDMYDF-JOCHJYFZSA-N
XLogP5.30
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.30
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

N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxybutanamide
CID 133204049
N-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide
CID 133205364
N-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide
CID 133205403
(2S)-N-(2-cyano-4-propoxyphenyl)-2,4-dimethyl-2-propoxypentanamide
CID 100764757
(2R)-N-(2-cyano-4-methoxyphenyl)-2-methyl-2-propoxyhexanamide
CID 100765993
(2S)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-ethoxy-2,4-dimethylpentanamide
CID 100759844
(2S)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylbutanamide
CID 100752858
(2S)-N-(2-cyano-4-methoxyphenyl)-2-methyl-2-propoxypentanamide
CID 100765089
(2R)-N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-2-ethoxy-2-methylheptanamide
CID 100761428
[3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate
CID 100765356
[3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate
CID 100764800
(2R)-N-(4-butoxy-2-cyanophenyl)-2-methoxy-2-methylbutanamide
CID 100752811

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide?
The IUPAC name of (2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide (CID 100766555) is (2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide.
What is the SMILES notation for (2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide?
The canonical SMILES for (2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide is CCCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OCC(C)C)cc1C#N.
What is the InChIKey of (2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide?
The InChIKey is RKVDOIOWWDMYDF-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-6-8-9-12-22(5,27-13-7-2)21(25)24-20-11-10-19(14-18(20)15-23)26-16-17(3)4/h10-11,14,17H,6-9,12-13,16H2,1-5H3,(H,24,25)/t22-/m1/s1.
What are the key properties of (2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide?
(2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide has a molecular weight of 374.53 g/mol, XLogP of 5.30, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide is sourced from PubChem (CID 100766555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).