2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride

C23H32ClN3O — CID 120759119

IUPAC2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride
SMILESCC(C)C(NC(=O)CN1C[C@@H](CN)[C@H](c2ccccc2)C1)c1ccccc1.Cl
InChIInChI=1S/C23H31N3O.ClH/c1-17(2)23(19-11-7-4-8-12-19)25-22(27)16-26-14-20(13-24)21(15-26)18-9-5-3-6-10-18;/h3-12,17,20-21,23H,13-16,24H2,1-2H3,(H,25,27);1H/t20-,21+,23?;/m1./s1
InChIKeyDTJHDUXPFAVABZ-WVZHSEDWSA-N
MW401.98 g/mol
LogP3.60
Rot. Bonds7

About 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride (PubChem CID 120759119) has the molecular formula C23H32ClN3O and a molecular weight of 401.98 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride
PubChem CID120759119
Molecular FormulaC23H32ClN3O
Molecular Weight401.98 g/mol
Exact Mass401.22
IUPAC Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride
SMILESCC(C)C(NC(=O)CN1C[C@@H](CN)[C@H](c2ccccc2)C1)c1ccccc1.Cl
InChIInChI=1S/C23H31N3O.ClH/c1-17(2)23(19-11-7-4-8-12-19)25-22(27)16-26-14-20(13-24)21(15-26)18-9-5-3-6-10-18;/h3-12,17,20-21,23H,13-16,24H2,1-2H3,(H,25,27);1H/t20-,21+,23?;/m1./s1
InChIKeyDTJHDUXPFAVABZ-WVZHSEDWSA-N
XLogP3.60
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.98
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-propan-2-ylacetamide
CID 120759230
2-[[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]acetyl]amino]-N,N-dimethylpropanamide;hydrochloride
CID 120759143
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide;hydrochloride
CID 120759684
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 120760035
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride
CID 120759900
2-(4-aminopiperidin-1-yl)-N-(2-methyl-1-phenylpropyl)acetamide
CID 79322682
N-(1-acetylpiperidin-4-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]acetamide
CID 120758617
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
CID 120759578
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1-phenylethyl)propanamide
CID 120758493
2-amino-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride
CID 119273385
N-(1-adamantyl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]acetamide
CID 120760033
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 120758613

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride (CID 120759119) is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride is CC(C)C(NC(=O)CN1C[C@@H](CN)[C@H](c2ccccc2)C1)c1ccccc1.Cl.
What is the InChIKey of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride?
The InChIKey is DTJHDUXPFAVABZ-WVZHSEDWSA-N. The full InChI is InChI=1S/C23H31N3O.ClH/c1-17(2)23(19-11-7-4-8-12-19)25-22(27)16-26-14-20(13-24)21(15-26)18-9-5-3-6-10-18;/h3-12,17,20-21,23H,13-16,24H2,1-2H3,(H,25,27);1H/t20-,21+,23?;/m1./s1.
What are the key properties of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride?
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride has a molecular weight of 401.98 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 120759119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).