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

C21H34ClN3O — CID 120760140

IUPAC2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(2-methylcyclohexyl)acetamide;hydrochloride
SMILESCC1CCCCC1N(C)C(=O)CN1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C21H33N3O.ClH/c1-16-8-6-7-11-20(16)23(2)21(25)15-24-13-18(12-22)19(14-24)17-9-4-3-5-10-17;/h3-5,9-10,16,18-20H,6-8,11-15,22H2,1-2H3;1H/t16?,18-,19+,20?;/m1./s1
InChIKeyYWAOGPXRSWJPPX-WUGFHLFISA-N
MW379.98 g/mol
LogP3.12
Rot. Bonds5

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

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(2-methylcyclohexyl)acetamide;hydrochloride (PubChem CID 120760140) has the molecular formula C21H34ClN3O and a molecular weight of 379.98 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(2-methylcyclohexyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(2-methylcyclohexyl)acetamide;hydrochloride
PubChem CID120760140
Molecular FormulaC21H34ClN3O
Molecular Weight379.98 g/mol
Exact Mass379.24
IUPAC Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(2-methylcyclohexyl)acetamide;hydrochloride
SMILESCC1CCCCC1N(C)C(=O)CN1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C21H33N3O.ClH/c1-16-8-6-7-11-20(16)23(2)21(25)15-24-13-18(12-22)19(14-24)17-9-4-3-5-10-17;/h3-5,9-10,16,18-20H,6-8,11-15,22H2,1-2H3;1H/t16?,18-,19+,20?;/m1./s1
InChIKeyYWAOGPXRSWJPPX-WUGFHLFISA-N
XLogP3.12
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.98
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(cyclopropylmethyl)-N-methylacetamide;hydrochloride
CID 120760082
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 120760030
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
[(3R,4R)-1-(cyclobutylmethyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759708
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)ethanone
CID 120759847
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-methyl-N-(4-nitrophenyl)acetamide
CID 120758311
1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone
CID 120759232
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride
CID 120759119
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 120760035
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]acetyl]piperidine-3-carboxamide
CID 120758703

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(2-methylcyclohexyl)acetamide;hydrochloride?
The IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(2-methylcyclohexyl)acetamide;hydrochloride (CID 120760140) is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(2-methylcyclohexyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(2-methylcyclohexyl)acetamide;hydrochloride?
The canonical SMILES for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(2-methylcyclohexyl)acetamide;hydrochloride is CC1CCCCC1N(C)C(=O)CN1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(2-methylcyclohexyl)acetamide;hydrochloride?
The InChIKey is YWAOGPXRSWJPPX-WUGFHLFISA-N. The full InChI is InChI=1S/C21H33N3O.ClH/c1-16-8-6-7-11-20(16)23(2)21(25)15-24-13-18(12-22)19(14-24)17-9-4-3-5-10-17;/h3-5,9-10,16,18-20H,6-8,11-15,22H2,1-2H3;1H/t16?,18-,19+,20?;/m1./s1.
What are the key properties of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(2-methylcyclohexyl)acetamide;hydrochloride?
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-methyl-N-(2-methylcyclohexyl)acetamide;hydrochloride has a molecular weight of 379.98 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 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-methyl-N-(2-methylcyclohexyl)acetamide;hydrochloride is sourced from PubChem (CID 120760140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).