N-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide

C24H38N2O3 — CID 100765606

IUPACN-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide
SMILESCCCCOc1ccc(NC(=O)C(CC(C)C)(CC(C)C)OCCC)cc1C#N
InChIInChI=1S/C24H38N2O3/c1-7-9-13-28-22-11-10-21(14-20(22)17-25)26-23(27)24(15-18(3)4,16-19(5)6)29-12-8-2/h10-11,14,18-19H,7-9,12-13,15-16H2,1-6H3,(H,26,27)
InChIKeyRPPGUFMXUXBFLG-UHFFFAOYSA-N
MW402.58 g/mol
LogP5.93
Rot. Bonds13

About N-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide

N-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide (PubChem CID 100765606) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is N-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide.

Molecular Properties

Compound NameN-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide
PubChem CID100765606
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC NameN-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide
SMILESCCCCOc1ccc(NC(=O)C(CC(C)C)(CC(C)C)OCCC)cc1C#N
InChIInChI=1S/C24H38N2O3/c1-7-9-13-28-22-11-10-21(14-20(22)17-25)26-23(27)24(15-18(3)4,16-19(5)6)29-12-8-2/h10-11,14,18-19H,7-9,12-13,15-16H2,1-6H3,(H,26,27)
InChIKeyRPPGUFMXUXBFLG-UHFFFAOYSA-N
XLogP5.93
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.93
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-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 100759539
(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 100759542
N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide
CID 100763865
N-(4-butoxy-3-cyanophenyl)-2-methoxy-2,4-dimethylpentanamide
CID 133229739
(2R)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide
CID 100764728
(2S)-N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide
CID 100764723
(2S)-N-(3-cyano-4-propoxyphenyl)-2-ethoxy-2-methylhexanamide
CID 100760858
N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide
CID 133229817
(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide
CID 100761338
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxypentanamide
CID 133204118
ethyl 2-ethoxy-5-[[4-methyl-2-(2-methylpropyl)-2-propoxypentanoyl]amino]benzoate
CID 100765542
N-(3-cyano-4-methoxyphenyl)-2-methyl-2-propoxyhexanamide
CID 133205355

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide?
The IUPAC name of N-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide (CID 100765606) is N-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide.
What is the SMILES notation for N-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide?
The canonical SMILES for N-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide is CCCCOc1ccc(NC(=O)C(CC(C)C)(CC(C)C)OCCC)cc1C#N.
What is the InChIKey of N-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide?
The InChIKey is RPPGUFMXUXBFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-7-9-13-28-22-11-10-21(14-20(22)17-25)26-23(27)24(15-18(3)4,16-19(5)6)29-12-8-2/h10-11,14,18-19H,7-9,12-13,15-16H2,1-6H3,(H,26,27).
What are the key properties of N-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide?
N-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide has a molecular weight of 402.58 g/mol, XLogP of 5.93, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide is sourced from PubChem (CID 100765606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).