2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide

C23H26N2O3 — CID 86945247

IUPAC2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide
SMILESC#CCOc1ccc(CCNC(=O)c2ccccc2NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H26N2O3/c1-5-16-28-18-12-10-17(11-13-18)14-15-24-21(26)19-8-6-7-9-20(19)25-22(27)23(2,3)4/h1,6-13H,14-16H2,2-4H3,(H,24,26)(H,25,27)
InChIKeyIKUAFFYQUVAPRR-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.66
Rot. Bonds7

About 2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide

2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide (PubChem CID 86945247) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide
PubChem CID86945247
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide
SMILESC#CCOc1ccc(CCNC(=O)c2ccccc2NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H26N2O3/c1-5-16-28-18-12-10-17(11-13-18)14-15-24-21(26)19-8-6-7-9-20(19)25-22(27)23(2,3)4/h1,6-13H,14-16H2,2-4H3,(H,24,26)(H,25,27)
InChIKeyIKUAFFYQUVAPRR-UHFFFAOYSA-N
XLogP3.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)benzamide
CID 1312332
3-[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoic acid
CID 1494019
2-[[2-(4-ethoxyphenoxy)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 29446930
5-(2-fluorophenyl)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]furan-2-carboxamide
CID 47083758
2-methyl-1-(2-phenylethyl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine
CID 111134841
2-[(4-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
CID 2193182
2-(ethylamino)-N-[2-(4-hydroxyphenyl)ethyl]benzamide
CID 62180979
N-[2-(hydrazinecarbonyl)phenyl]-2,2-dimethylpropanamide
CID 117063512
1-N,4-N-bis[2-(2-phenylethylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 4930342
(2R)-2-ethoxy-N-[2-(4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 94814042
N-(2-aminoethyl)-2-[3-(4-ethoxyphenyl)propanoylamino]benzamide
CID 120603849
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86875421

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide (CID 86945247) is 2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide is C#CCOc1ccc(CCNC(=O)c2ccccc2NC(=O)C(C)(C)C)cc1.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide?
The InChIKey is IKUAFFYQUVAPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-5-16-28-18-12-10-17(11-13-18)14-15-24-21(26)19-8-6-7-9-20(19)25-22(27)23(2,3)4/h1,6-13H,14-16H2,2-4H3,(H,24,26)(H,25,27).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide?
2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide has a molecular weight of 378.47 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-N-[2-(4-prop-2-ynoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 86945247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).