4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-3-ethoxy-N,N-dimethylbenzamide;hydrochloride

C21H28ClN3O3 — CID 119812590

IUPAC4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-3-ethoxy-N,N-dimethylbenzamide;hydrochloride
SMILESCCOc1cc(C(=O)N(C)C)ccc1NC(=O)C(C)C(N)c1ccccc1.Cl
InChIInChI=1S/C21H27N3O3.ClH/c1-5-27-18-13-16(21(26)24(3)4)11-12-17(18)23-20(25)14(2)19(22)15-9-7-6-8-10-15;/h6-14,19H,5,22H2,1-4H3,(H,23,25);1H
InChIKeyWSXUJNAHLJKTEF-UHFFFAOYSA-N
MW405.93 g/mol
LogP3.48
Rot. Bonds7

About 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-3-ethoxy-N,N-dimethylbenzamide;hydrochloride

4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-3-ethoxy-N,N-dimethylbenzamide;hydrochloride (PubChem CID 119812590) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-3-ethoxy-N,N-dimethylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-3-ethoxy-N,N-dimethylbenzamide;hydrochloride
PubChem CID119812590
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-3-ethoxy-N,N-dimethylbenzamide;hydrochloride
SMILESCCOc1cc(C(=O)N(C)C)ccc1NC(=O)C(C)C(N)c1ccccc1.Cl
InChIInChI=1S/C21H27N3O3.ClH/c1-5-27-18-13-16(21(26)24(3)4)11-12-17(18)23-20(25)14(2)19(22)15-9-7-6-8-10-15;/h6-14,19H,5,22H2,1-4H3,(H,23,25);1H
InChIKeyWSXUJNAHLJKTEF-UHFFFAOYSA-N
XLogP3.48
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-aminopentanoylamino)-3-ethoxy-N,N-dimethylbenzamide;hydrochloride
CID 119340157
3-amino-N-(2-ethoxy-5-methoxyphenyl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119774050
3-amino-N-[2-(2-methoxyethoxy)-4-methylphenyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119726873
3-(2-aminopentanoylamino)-4-ethoxy-N,N-dimethylbenzamide;hydrochloride
CID 119342429
3-[[4-(dimethylcarbamoyl)-2-ethoxyphenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122086227
3-amino-2-methyl-3-phenyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride
CID 119700402
4-ethoxy-N,N-dimethyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzamide
CID 119816573
2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-N-ethylbenzamide;hydrochloride
CID 119714085
3-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119719016
3-amino-N-[2-(dimethylamino)propyl]-2-methyl-3-phenylpropanamide;dihydrochloride
CID 119861809
(2S)-2-amino-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 22691717
4-methoxy-N,N-dimethyl-3-[(3-methyl-2-phenylpentanoyl)amino]benzamide
CID 60537571

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-3-ethoxy-N,N-dimethylbenzamide;hydrochloride?
The IUPAC name of 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-3-ethoxy-N,N-dimethylbenzamide;hydrochloride (CID 119812590) is 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-3-ethoxy-N,N-dimethylbenzamide;hydrochloride.
What is the SMILES notation for 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-3-ethoxy-N,N-dimethylbenzamide;hydrochloride?
The canonical SMILES for 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-3-ethoxy-N,N-dimethylbenzamide;hydrochloride is CCOc1cc(C(=O)N(C)C)ccc1NC(=O)C(C)C(N)c1ccccc1.Cl.
What is the InChIKey of 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-3-ethoxy-N,N-dimethylbenzamide;hydrochloride?
The InChIKey is WSXUJNAHLJKTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.ClH/c1-5-27-18-13-16(21(26)24(3)4)11-12-17(18)23-20(25)14(2)19(22)15-9-7-6-8-10-15;/h6-14,19H,5,22H2,1-4H3,(H,23,25);1H.
What are the key properties of 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-3-ethoxy-N,N-dimethylbenzamide;hydrochloride?
4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-3-ethoxy-N,N-dimethylbenzamide;hydrochloride has a molecular weight of 405.93 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-3-ethoxy-N,N-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 119812590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).