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

C23H32ClN3O2 — CID 120759900

IUPAC2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride
SMILESCC(C)Oc1cccc(CNC(=O)CN2C[C@@H](CN)[C@H](c3ccccc3)C2)c1.Cl
InChIInChI=1S/C23H31N3O2.ClH/c1-17(2)28-21-10-6-7-18(11-21)13-25-23(27)16-26-14-20(12-24)22(15-26)19-8-4-3-5-9-19;/h3-11,17,20,22H,12-16,24H2,1-2H3,(H,25,27);1H/t20-,22+;/m1./s1
InChIKeyUADAPTBDZVABFL-LBPAWUGGSA-N
MW417.98 g/mol
LogP3.19
Rot. Bonds8

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

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride (PubChem CID 120759900) has the molecular formula C23H32ClN3O2 and a molecular weight of 417.98 g/mol. Its IUPAC name is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride
PubChem CID120759900
Molecular FormulaC23H32ClN3O2
Molecular Weight417.98 g/mol
Exact Mass417.22
IUPAC Name2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride
SMILESCC(C)Oc1cccc(CNC(=O)CN2C[C@@H](CN)[C@H](c3ccccc3)C2)c1.Cl
InChIInChI=1S/C23H31N3O2.ClH/c1-17(2)28-21-10-6-7-18(11-21)13-25-23(27)16-26-14-20(12-24)22(15-26)19-8-4-3-5-9-19;/h3-11,17,20,22H,12-16,24H2,1-2H3,(H,25,27);1H/t20-,22+;/m1./s1
InChIKeyUADAPTBDZVABFL-LBPAWUGGSA-N
XLogP3.19
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-propan-2-ylacetamide
CID 120759230
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide;hydrochloride
CID 120759119
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-(3,5-dimethoxyphenyl)acetamide
CID 120759601
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide;hydrochloride
CID 120759684
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 120761179
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-[4-(difluoromethoxy)phenyl]acetamide
CID 120759324
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2,6-difluorophenyl)ethyl]acetamide
CID 120760081
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 120758613
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 120762151
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 62062896

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride?
The IUPAC name of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride (CID 120759900) is 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride?
The canonical SMILES for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride is CC(C)Oc1cccc(CNC(=O)CN2C[C@@H](CN)[C@H](c3ccccc3)C2)c1.Cl.
What is the InChIKey of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride?
The InChIKey is UADAPTBDZVABFL-LBPAWUGGSA-N. The full InChI is InChI=1S/C23H31N3O2.ClH/c1-17(2)28-21-10-6-7-18(11-21)13-25-23(27)16-26-14-20(12-24)22(15-26)19-8-4-3-5-9-19;/h3-11,17,20,22H,12-16,24H2,1-2H3,(H,25,27);1H/t20-,22+;/m1./s1.
What are the key properties of 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride?
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride has a molecular weight of 417.98 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride is sourced from PubChem (CID 120759900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).