N-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide

C21H32N2O3 — CID 133205364

IUPACN-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide
SMILESCCCCOc1ccc(NC(=O)C(C)(CCCC)OCCC)c(C#N)c1
InChIInChI=1S/C21H32N2O3/c1-5-8-12-21(4,26-13-7-3)20(24)23-19-11-10-18(15-17(19)16-22)25-14-9-6-2/h10-11,15H,5-9,12-14H2,1-4H3,(H,23,24)
InChIKeyNFHLDOCFKXTEBH-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.05
Rot. Bonds12

About N-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide

N-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide (PubChem CID 133205364) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is N-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide.

Molecular Properties

Compound NameN-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide
PubChem CID133205364
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC NameN-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide
SMILESCCCCOc1ccc(NC(=O)C(C)(CCCC)OCCC)c(C#N)c1
InChIInChI=1S/C21H32N2O3/c1-5-8-12-21(4,26-13-7-3)20(24)23-19-11-10-18(15-17(19)16-22)25-14-9-6-2/h10-11,15H,5-9,12-14H2,1-4H3,(H,23,24)
InChIKeyNFHLDOCFKXTEBH-UHFFFAOYSA-N
XLogP5.05
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.05
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

(2R)-N-(2-cyano-4-methoxyphenyl)-2-methyl-2-propoxyhexanamide
CID 100765993
(2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide
CID 100766555
(2S)-N-(2-cyano-4-methoxyphenyl)-2-methyl-2-propoxypentanamide
CID 100765089
(2S)-N-(2-cyano-4-propoxyphenyl)-2,4-dimethyl-2-propoxypentanamide
CID 100764757
N-(4-butan-2-yloxy-2-cyanophenyl)-2-methyl-2-propoxyheptanamide
CID 133205403
(2R)-N-(4-butoxy-2-cyanophenyl)-2-methoxy-2-methylbutanamide
CID 100752811
[3-cyano-4-[[(2S)-2-methyl-2-propoxypentanoyl]amino]phenyl] acetate
CID 100765356
N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxybutanamide
CID 133204049
(2S)-N-(2-cyano-4-methoxyphenyl)-2-ethoxy-2-methylpentanamide
CID 100760195
N-(2-cyano-4-methoxyphenyl)-2-ethoxy-2-methylpentanamide
CID 133230069
N-(2-cyano-4-ethoxyphenyl)-2-ethoxy-2-methylbutanamide
CID 133229996
[3-cyano-4-[[(2S)-2,4-dimethyl-2-propoxypentanoyl]amino]phenyl] acetate
CID 100764800

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide?
The IUPAC name of N-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide (CID 133205364) is N-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide.
What is the SMILES notation for N-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide?
The canonical SMILES for N-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide is CCCCOc1ccc(NC(=O)C(C)(CCCC)OCCC)c(C#N)c1.
What is the InChIKey of N-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide?
The InChIKey is NFHLDOCFKXTEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-5-8-12-21(4,26-13-7-3)20(24)23-19-11-10-18(15-17(19)16-22)25-14-9-6-2/h10-11,15H,5-9,12-14H2,1-4H3,(H,23,24).
What are the key properties of N-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide?
N-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide has a molecular weight of 360.50 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxy-2-cyanophenyl)-2-methyl-2-propoxyhexanamide is sourced from PubChem (CID 133205364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).