N-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride

C21H26ClN3O3 — CID 120604472

IUPACN-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride
SMILESCCc1ccc(C(=O)CCC(=O)Nc2ccccc2C(=O)NCCN)cc1.Cl
InChIInChI=1S/C21H25N3O3.ClH/c1-2-15-7-9-16(10-8-15)19(25)11-12-20(26)24-18-6-4-3-5-17(18)21(27)23-14-13-22;/h3-10H,2,11-14,22H2,1H3,(H,23,27)(H,24,26);1H
InChIKeyCTYOYBSHZRBEJF-UHFFFAOYSA-N
MW403.91 g/mol
LogP2.96
Rot. Bonds9

About N-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride

N-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride (PubChem CID 120604472) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride
PubChem CID120604472
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC NameN-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride
SMILESCCc1ccc(C(=O)CCC(=O)Nc2ccccc2C(=O)NCCN)cc1.Cl
InChIInChI=1S/C21H25N3O3.ClH/c1-2-15-7-9-16(10-8-15)19(25)11-12-20(26)24-18-6-4-3-5-17(18)21(27)23-14-13-22;/h3-10H,2,11-14,22H2,1H3,(H,23,27)(H,24,26);1H
InChIKeyCTYOYBSHZRBEJF-UHFFFAOYSA-N
XLogP2.96
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride
CID 120603923
N-(2-aminoethyl)-2-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzamide;hydrochloride
CID 120604396
N-(2-aminoethyl)-2-(4,4-dimethylpentanoylamino)benzamide
CID 120604437
N-(2-aminoethyl)-2-[3-(4-ethoxyphenyl)propanoylamino]benzamide
CID 120603849
N-(2-aminoethyl)-2-[[2-(butanoylamino)acetyl]amino]benzamide
CID 120603546
N-(2-aminoethyl)-2-(4-benzamidobutanoylamino)benzamide
CID 120604009
N-(2-aminoethyl)-2-(4-ethoxybutanoylamino)benzamide
CID 107000016
N-(2-aminoethyl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]benzamide;hydrochloride
CID 120604454
N-(2-aminoethyl)-2-[3-(4-propoxyphenyl)propanoylamino]benzamide
CID 120604283
N-[2-(2-aminoethylcarbamoyl)phenyl]-N',N'-dimethylpentanediamide
CID 120603511
N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4-oxobutanamide
CID 38169062
N-(2-aminoethyl)-2-[3-(2-methylpropylsulfonyl)propanoylamino]benzamide;hydrochloride
CID 120603370

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride (CID 120604472) is N-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride is CCc1ccc(C(=O)CCC(=O)Nc2ccccc2C(=O)NCCN)cc1.Cl.
What is the InChIKey of N-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride?
The InChIKey is CTYOYBSHZRBEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3.ClH/c1-2-15-7-9-16(10-8-15)19(25)11-12-20(26)24-18-6-4-3-5-17(18)21(27)23-14-13-22;/h3-10H,2,11-14,22H2,1H3,(H,23,27)(H,24,26);1H.
What are the key properties of N-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride?
N-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]benzamide;hydrochloride is sourced from PubChem (CID 120604472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).