N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide

C19H28N2O3 — CID 133229855

IUPACN-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide
SMILESCCCCCC(C)(OC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C19H28N2O3/c1-6-7-8-11-19(4,23-5)18(22)21-16-9-10-17(24-14(2)3)15(12-16)13-20/h9-10,12,14H,6-8,11H2,1-5H3,(H,21,22)
InChIKeyOTDYHURBDMKIFG-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.27
Rot. Bonds9

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

N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide (PubChem CID 133229855) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide.

Molecular Properties

Compound NameN-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide
PubChem CID133229855
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC NameN-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide
SMILESCCCCCC(C)(OC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C19H28N2O3/c1-6-7-8-11-19(4,23-5)18(22)21-16-9-10-17(24-14(2)3)15(12-16)13-20/h9-10,12,14H,6-8,11H2,1-5H3,(H,21,22)
InChIKeyOTDYHURBDMKIFG-UHFFFAOYSA-N
XLogP4.27
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.27
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-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide
CID 100754949
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methoxy-2-methylheptanamide
CID 133229857
N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide
CID 133229817
N-(4-butoxy-3-cyanophenyl)-2-methoxy-2,4-dimethylpentanamide
CID 133229739
N-(3-cyano-4-methoxyphenyl)-2-methyl-2-propoxyheptanamide
CID 133205393
N-(3-cyano-4-propan-2-yloxyphenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 133230029
(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide
CID 100761338
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
(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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide?
The IUPAC name of N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide (CID 133229855) is N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide.
What is the SMILES notation for N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide?
The canonical SMILES for N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide is CCCCCC(C)(OC)C(=O)Nc1ccc(OC(C)C)c(C#N)c1.
What is the InChIKey of N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide?
The InChIKey is OTDYHURBDMKIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-6-7-8-11-19(4,23-5)18(22)21-16-9-10-17(24-14(2)3)15(12-16)13-20/h9-10,12,14H,6-8,11H2,1-5H3,(H,21,22).
What are the key properties of N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide?
N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide has a molecular weight of 332.44 g/mol, XLogP of 4.27, 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-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide is sourced from PubChem (CID 133229855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).