(2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride

C20H27ClN2O3 — CID 119306736

IUPAC(2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride
SMILESCOc1ccc(CCCNC(=O)[C@@H](N)Cc2ccccc2)cc1OC.Cl
InChIInChI=1S/C20H26N2O3.ClH/c1-24-18-11-10-16(14-19(18)25-2)9-6-12-22-20(23)17(21)13-15-7-4-3-5-8-15;/h3-5,7-8,10-11,14,17H,6,9,12-13,21H2,1-2H3,(H,22,23);1H/t17-;/m0./s1
InChIKeyMZKKLNVIURULEG-LMOVPXPDSA-N
MW378.90 g/mol
LogP2.74
Rot. Bonds9

About (2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride

(2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride (PubChem CID 119306736) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride
PubChem CID119306736
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Name(2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride
SMILESCOc1ccc(CCCNC(=O)[C@@H](N)Cc2ccccc2)cc1OC.Cl
InChIInChI=1S/C20H26N2O3.ClH/c1-24-18-11-10-16(14-19(18)25-2)9-6-12-22-20(23)17(21)13-15-7-4-3-5-8-15;/h3-5,7-8,10-11,14,17H,6,9,12-13,21H2,1-2H3,(H,22,23);1H/t17-;/m0./s1
InChIKeyMZKKLNVIURULEG-LMOVPXPDSA-N
XLogP2.74
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
(2S)-2-amino-3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119272311
(2S)-2-amino-N-[2-(2,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 22691311
N-[3-(3-methoxy-4-phenylmethoxyphenyl)propyl]acetamide
CID 46884554
2-amino-N-(3-methoxypropyl)-3-phenylpropanamide
CID 43153328
[4-[(2S)-2-amino-3-oxo-3-(3-phenylpropylamino)propyl]phenyl]boronic acid
CID 169082281
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenylpropanamide
CID 770468
(2S)-2-amino-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]propanamide
CID 119303471
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
CID 162388053
(2S)-2-amino-N-(5-methoxypentyl)-3-phenylpropanamide;hydrochloride
CID 119308000
N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-phenylpropyl)propanediamide
CID 108949889

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride (CID 119306736) is (2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride is COc1ccc(CCCNC(=O)[C@@H](N)Cc2ccccc2)cc1OC.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride?
The InChIKey is MZKKLNVIURULEG-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H26N2O3.ClH/c1-24-18-11-10-16(14-19(18)25-2)9-6-12-22-20(23)17(21)13-15-7-4-3-5-8-15;/h3-5,7-8,10-11,14,17H,6,9,12-13,21H2,1-2H3,(H,22,23);1H/t17-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride?
(2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride has a molecular weight of 378.90 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 119306736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).