2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride

C22H30ClN3O2 — CID 120761456

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride
SMILESCOc1ccccc1C(C)N(C)C(=O)CN1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C22H29N3O2.ClH/c1-16(18-11-7-8-12-21(18)27-3)24(2)22(26)15-25-13-19(20(23)14-25)17-9-5-4-6-10-17;/h4-12,16,19-20H,13-15,23H2,1-3H3;1H/t16?,19-,20+;/m0./s1
InChIKeyHOLDQMXTRGIBKO-UATNMLHGSA-N
MW403.95 g/mol
LogP3.06
Rot. Bonds6

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride (PubChem CID 120761456) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride
PubChem CID120761456
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride
SMILESCOc1ccccc1C(C)N(C)C(=O)CN1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C22H29N3O2.ClH/c1-16(18-11-7-8-12-21(18)27-3)24(2)22(26)15-25-13-19(20(23)14-25)17-9-5-4-6-10-17;/h4-12,16,19-20H,13-15,23H2,1-3H3;1H/t16?,19-,20+;/m0./s1
InChIKeyHOLDQMXTRGIBKO-UATNMLHGSA-N
XLogP3.06
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride
CID 120760966
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide
CID 120775483
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-methyl-N-phenylacetamide
CID 120762003
3-(N-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]-2-methoxyanilino)propanamide
CID 120760513
2-[[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]amino]-N,N-dimethylpropanamide
CID 120761171
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 120761267
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide;hydrochloride
CID 120760845
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 120760515
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 120760615
(3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120760721
1-[(2S)-2-methoxypropyl]-4-phenylpyrrolidin-3-amine
CID 89188709

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride (CID 120761456) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride is COc1ccccc1C(C)N(C)C(=O)CN1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride?
The InChIKey is HOLDQMXTRGIBKO-UATNMLHGSA-N. The full InChI is InChI=1S/C22H29N3O2.ClH/c1-16(18-11-7-8-12-21(18)27-3)24(2)22(26)15-25-13-19(20(23)14-25)17-9-5-4-6-10-17;/h4-12,16,19-20H,13-15,23H2,1-3H3;1H/t16?,19-,20+;/m0./s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride has a molecular weight of 403.95 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 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-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 120761456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).