N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide

C18H26N2O3 — CID 133229817

IUPACN-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide
SMILESCCCCC(C)(OC)C(=O)Nc1ccc(OCCC)c(C#N)c1
InChIInChI=1S/C18H26N2O3/c1-5-7-10-18(3,22-4)17(21)20-15-8-9-16(23-11-6-2)14(12-15)13-19/h8-9,12H,5-7,10-11H2,1-4H3,(H,20,21)
InChIKeyJBYSLTSUGMXQDR-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.88
Rot. Bonds9

About N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide

N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide (PubChem CID 133229817) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide.

Molecular Properties

Compound NameN-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide
PubChem CID133229817
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC NameN-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide
SMILESCCCCC(C)(OC)C(=O)Nc1ccc(OCCC)c(C#N)c1
InChIInChI=1S/C18H26N2O3/c1-5-7-10-18(3,22-4)17(21)20-15-8-9-16(23-11-6-2)14(12-15)13-19/h8-9,12H,5-7,10-11H2,1-4H3,(H,20,21)
InChIKeyJBYSLTSUGMXQDR-UHFFFAOYSA-N
XLogP3.88
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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

(2S)-N-(3-cyano-4-propoxyphenyl)-2-ethoxy-2-methylhexanamide
CID 100760858
N-(4-butoxy-3-cyanophenyl)-2-methoxy-2,4-dimethylpentanamide
CID 133229739
(2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide
CID 100754949
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide
CID 133229857
N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide
CID 100763865
(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide
CID 100761338
N-(3-cyano-4-methoxyphenyl)-2-methyl-2-propoxyhexanamide
CID 133205355
N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide
CID 133229855
N-(3-cyano-4-methoxyphenyl)-2-methyl-2-propoxyheptanamide
CID 133205393
[2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate
CID 100766105
(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 100759542
(2R)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 100759539

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide?
The IUPAC name of N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide (CID 133229817) is N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide.
What is the SMILES notation for N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide?
The canonical SMILES for N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide is CCCCC(C)(OC)C(=O)Nc1ccc(OCCC)c(C#N)c1.
What is the InChIKey of N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide?
The InChIKey is JBYSLTSUGMXQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-5-7-10-18(3,22-4)17(21)20-15-8-9-16(23-11-6-2)14(12-15)13-19/h8-9,12H,5-7,10-11H2,1-4H3,(H,20,21).
What are the key properties of N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide?
N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide has a molecular weight of 318.42 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide is sourced from PubChem (CID 133229817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).