2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride

C21H28ClN3O2 — CID 120761100

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride
SMILESCCOc1ccccc1NC(=O)C(C)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C21H27N3O2.ClH/c1-3-26-20-12-8-7-11-19(20)23-21(25)15(2)24-13-17(18(22)14-24)16-9-5-4-6-10-16;/h4-12,15,17-18H,3,13-14,22H2,1-2H3,(H,23,25);1H/t15?,17-,18+;/m0./s1
InChIKeyKDIHAVAXCCGLGX-MXWDRHHHSA-N
MW389.93 g/mol
LogP3.26
Rot. Bonds6

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride (PubChem CID 120761100) has the molecular formula C21H28ClN3O2 and a molecular weight of 389.93 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride
PubChem CID120761100
Molecular FormulaC21H28ClN3O2
Molecular Weight389.93 g/mol
Exact Mass389.19
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride
SMILESCCOc1ccccc1NC(=O)C(C)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C21H27N3O2.ClH/c1-3-26-20-12-8-7-11-19(20)23-21(25)15(2)24-13-17(18(22)14-24)16-9-5-4-6-10-16;/h4-12,15,17-18H,3,13-14,22H2,1-2H3,(H,23,25);1H/t15?,17-,18+;/m0./s1
InChIKeyKDIHAVAXCCGLGX-MXWDRHHHSA-N
XLogP3.26
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.93
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 120759080
1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904873
(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(2-ethoxyphenyl)propanamide
CID 9249079
(2S)-N-(2-ethoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]propanamide
CID 9275560
N-(2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 75810083
N-(2-ethoxyphenyl)-2-(2-methylmorpholin-4-yl)propanamide
CID 46677597
(2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide
CID 87040089
(2S)-2-amino-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 119263916
4-(2-ethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496044
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 120759176
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9493947
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylpropanamide;hydrochloride
CID 120761740

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride (CID 120761100) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride is CCOc1ccccc1NC(=O)C(C)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride?
The InChIKey is KDIHAVAXCCGLGX-MXWDRHHHSA-N. The full InChI is InChI=1S/C21H27N3O2.ClH/c1-3-26-20-12-8-7-11-19(20)23-21(25)15(2)24-13-17(18(22)14-24)16-9-5-4-6-10-16;/h4-12,15,17-18H,3,13-14,22H2,1-2H3,(H,23,25);1H/t15?,17-,18+;/m0./s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride has a molecular weight of 389.93 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride is sourced from PubChem (CID 120761100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).