N-[3-(3-cyanopropoxy)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide

C23H28N2O3 — CID 55878338

IUPACN-[3-(3-cyanopropoxy)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)Nc2cccc(OCCCC#N)c2)c1
InChIInChI=1S/C23H28N2O3/c1-16(2)21-11-10-17(3)14-22(21)28-18(4)23(26)25-19-8-7-9-20(15-19)27-13-6-5-12-24/h7-11,14-16,18H,5-6,13H2,1-4H3,(H,25,26)
InChIKeyQNKWNRYLSHOUBK-UHFFFAOYSA-N
MW380.49 g/mol
LogP5.21
Rot. Bonds9

About N-[3-(3-cyanopropoxy)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide

N-[3-(3-cyanopropoxy)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide (PubChem CID 55878338) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[3-(3-cyanopropoxy)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide.

Molecular Properties

Compound NameN-[3-(3-cyanopropoxy)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
PubChem CID55878338
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC NameN-[3-(3-cyanopropoxy)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)Nc2cccc(OCCCC#N)c2)c1
InChIInChI=1S/C23H28N2O3/c1-16(2)21-11-10-17(3)14-22(21)28-18(4)23(26)25-19-8-7-9-20(15-19)27-13-6-5-12-24/h7-11,14-16,18H,5-6,13H2,1-4H3,(H,25,26)
InChIKeyQNKWNRYLSHOUBK-UHFFFAOYSA-N
XLogP5.21
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.21
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-(3-methoxyphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 95310662
N-[3-(3-cyanopropoxy)phenyl]-2-(4-phenylphenoxy)propanamide
CID 60531952
N-[4-(cyanomethyl)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133261993
3-amino-N-[3-(3-cyanopropoxy)phenyl]-2-methylpropanamide
CID 62670693
2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
CID 60927001
(2S)-2-(2,5-dimethylphenoxy)-N-(3-prop-2-enoxyphenyl)propanamide
CID 40865849
N-(3-ethoxyphenyl)-2-(3-methylphenoxy)propanamide
CID 17098138
(2S)-N-[3-[ethylcarbamoyl(methyl)amino]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 100629956
(E)-N-[3-(3-cyanopropoxy)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 60532657
N-(3-hexoxyphenyl)-2-(4-methylphenoxy)propanamide
CID 17094785
N-(2-ethoxyphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 134012633
N-(3,4-difluorophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133219312

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
The IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide (CID 55878338) is N-[3-(3-cyanopropoxy)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide.
What is the SMILES notation for N-[3-(3-cyanopropoxy)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
The canonical SMILES for N-[3-(3-cyanopropoxy)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide is Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2cccc(OCCCC#N)c2)c1.
What is the InChIKey of N-[3-(3-cyanopropoxy)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
The InChIKey is QNKWNRYLSHOUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-16(2)21-11-10-17(3)14-22(21)28-18(4)23(26)25-19-8-7-9-20(15-19)27-13-6-5-12-24/h7-11,14-16,18H,5-6,13H2,1-4H3,(H,25,26).
What are the key properties of N-[3-(3-cyanopropoxy)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
N-[3-(3-cyanopropoxy)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide has a molecular weight of 380.49 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanopropoxy)phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 55878338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).