N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide

C18H26N2O3 — CID 100763865

IUPACN-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide
SMILESCCCCOc1ccc(NC(=O)C(C)(C)OCCC)cc1C#N
InChIInChI=1S/C18H26N2O3/c1-5-7-11-22-16-9-8-15(12-14(16)13-19)20-17(21)18(3,4)23-10-6-2/h8-9,12H,5-7,10-11H2,1-4H3,(H,20,21)
InChIKeyMGNZELMGRXMJDG-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.88
Rot. Bonds9

About N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide

N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide (PubChem CID 100763865) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide.

Molecular Properties

Compound NameN-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide
PubChem CID100763865
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC NameN-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide
SMILESCCCCOc1ccc(NC(=O)C(C)(C)OCCC)cc1C#N
InChIInChI=1S/C18H26N2O3/c1-5-7-11-22-16-9-8-15(12-14(16)13-19)20-17(21)18(3,4)23-10-6-2/h8-9,12H,5-7,10-11H2,1-4H3,(H,20,21)
InChIKeyMGNZELMGRXMJDG-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-propoxyphenyl)-2-methoxy-2-methylhexanamide
CID 133229817
(2S)-N-(3-cyano-4-propoxyphenyl)-2-ethoxy-2-methylhexanamide
CID 100760858
N-(4-butoxy-3-cyanophenyl)-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide
CID 100765606
(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-methoxyphenyl)-2-methyl-2-propoxyheptanamide
CID 133205393
N-(4-butoxy-3-cyanophenyl)-2-methoxy-2,4-dimethylpentanamide
CID 133229739
(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
(2R)-N-(3-cyano-4-ethoxyphenyl)-2-methyl-2-propoxybutanamide
CID 100764215
N-(3-cyano-4-propoxyphenyl)-2-cyclopropyl-2-propoxypropanamide
CID 133205489
[2-cyano-4-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]phenyl] acetate
CID 100766105

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide?
The IUPAC name of N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide (CID 100763865) is N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide.
What is the SMILES notation for N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide?
The canonical SMILES for N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide is CCCCOc1ccc(NC(=O)C(C)(C)OCCC)cc1C#N.
What is the InChIKey of N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide?
The InChIKey is MGNZELMGRXMJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-5-7-11-22-16-9-8-15(12-14(16)13-19)20-17(21)18(3,4)23-10-6-2/h8-9,12H,5-7,10-11H2,1-4H3,(H,20,21).
What are the key properties of N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide?
N-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide 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-(4-butoxy-3-cyanophenyl)-2-methyl-2-propoxypropanamide is sourced from PubChem (CID 100763865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).