3-amino-2-methyl-N-[2-(2-nitrophenyl)ethyl]-3-phenylpropanamide;hydrochloride

C18H22ClN3O3 — CID 119802876

IUPAC3-amino-2-methyl-N-[2-(2-nitrophenyl)ethyl]-3-phenylpropanamide;hydrochloride
SMILESCC(C(=O)NCCc1ccccc1[N+](=O)[O-])C(N)c1ccccc1.Cl
InChIInChI=1S/C18H21N3O3.ClH/c1-13(17(19)15-8-3-2-4-9-15)18(22)20-12-11-14-7-5-6-10-16(14)21(23)24;/h2-10,13,17H,11-12,19H2,1H3,(H,20,22);1H
InChIKeyMELVDTIKOATBMP-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.01
Rot. Bonds7

About 3-amino-2-methyl-N-[2-(2-nitrophenyl)ethyl]-3-phenylpropanamide;hydrochloride

3-amino-2-methyl-N-[2-(2-nitrophenyl)ethyl]-3-phenylpropanamide;hydrochloride (PubChem CID 119802876) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[2-(2-nitrophenyl)ethyl]-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-N-[2-(2-nitrophenyl)ethyl]-3-phenylpropanamide;hydrochloride
PubChem CID119802876
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name3-amino-2-methyl-N-[2-(2-nitrophenyl)ethyl]-3-phenylpropanamide;hydrochloride
SMILESCC(C(=O)NCCc1ccccc1[N+](=O)[O-])C(N)c1ccccc1.Cl
InChIInChI=1S/C18H21N3O3.ClH/c1-13(17(19)15-8-3-2-4-9-15)18(22)20-12-11-14-7-5-6-10-16(14)21(23)24;/h2-10,13,17H,11-12,19H2,1H3,(H,20,22);1H
InChIKeyMELVDTIKOATBMP-UHFFFAOYSA-N
XLogP3.01
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[2-(2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119334599
3-amino-N-[2-(2,3-dichlorophenyl)ethyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119736260
N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119093580
3-amino-N-[2-(2,6-dimethylphenyl)ethyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119788038
N-(3-acetamidopropyl)-3-amino-2-methyl-3-phenylpropanamide;hydrochloride
CID 119725929
3-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119745605
3-amino-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-3-phenylpropanamide
CID 119819665
3-amino-N-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119673161
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]butanoic acid
CID 80552213
3-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119705610
3-amino-N-(2-hydroxypropyl)-2-methyl-3-phenylpropanamide
CID 80551917

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[2-(2-nitrophenyl)ethyl]-3-phenylpropanamide;hydrochloride?
The IUPAC name of 3-amino-2-methyl-N-[2-(2-nitrophenyl)ethyl]-3-phenylpropanamide;hydrochloride (CID 119802876) is 3-amino-2-methyl-N-[2-(2-nitrophenyl)ethyl]-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for 3-amino-2-methyl-N-[2-(2-nitrophenyl)ethyl]-3-phenylpropanamide;hydrochloride?
The canonical SMILES for 3-amino-2-methyl-N-[2-(2-nitrophenyl)ethyl]-3-phenylpropanamide;hydrochloride is CC(C(=O)NCCc1ccccc1[N+](=O)[O-])C(N)c1ccccc1.Cl.
What is the InChIKey of 3-amino-2-methyl-N-[2-(2-nitrophenyl)ethyl]-3-phenylpropanamide;hydrochloride?
The InChIKey is MELVDTIKOATBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3.ClH/c1-13(17(19)15-8-3-2-4-9-15)18(22)20-12-11-14-7-5-6-10-16(14)21(23)24;/h2-10,13,17H,11-12,19H2,1H3,(H,20,22);1H.
What are the key properties of 3-amino-2-methyl-N-[2-(2-nitrophenyl)ethyl]-3-phenylpropanamide;hydrochloride?
3-amino-2-methyl-N-[2-(2-nitrophenyl)ethyl]-3-phenylpropanamide;hydrochloride has a molecular weight of 363.85 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-[2-(2-nitrophenyl)ethyl]-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 119802876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).