3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride

C22H31Cl2N3O2 — CID 119952738

IUPAC3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride
SMILESCOc1cccc(C(CNC(=O)CC(N)c2ccccc2)N2CCCC2)c1.Cl.Cl
InChIInChI=1S/C22H29N3O2.2ClH/c1-27-19-11-7-10-18(14-19)21(25-12-5-6-13-25)16-24-22(26)15-20(23)17-8-3-2-4-9-17;;/h2-4,7-11,14,20-21H,5-6,12-13,15-16,23H2,1H3,(H,24,26);2*1H
InChIKeyDXPKQSRRVJNODU-UHFFFAOYSA-N
MW440.42 g/mol
LogP3.88
Rot. Bonds8

About 3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride

3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride (PubChem CID 119952738) has the molecular formula C22H31Cl2N3O2 and a molecular weight of 440.42 g/mol. Its IUPAC name is 3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride
PubChem CID119952738
Molecular FormulaC22H31Cl2N3O2
Molecular Weight440.42 g/mol
Exact Mass439.18
IUPAC Name3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride
SMILESCOc1cccc(C(CNC(=O)CC(N)c2ccccc2)N2CCCC2)c1.Cl.Cl
InChIInChI=1S/C22H29N3O2.2ClH/c1-27-19-11-7-10-18(14-19)21(25-12-5-6-13-25)16-24-22(26)15-20(23)17-8-3-2-4-9-17;;/h2-4,7-11,14,20-21H,5-6,12-13,15-16,23H2,1H3,(H,24,26);2*1H
InChIKeyDXPKQSRRVJNODU-UHFFFAOYSA-N
XLogP3.88
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
2-(4-aminophenyl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;dihydrochloride
CID 119832171
N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-phenylbutanamide
CID 51947652
2-(4-aminophenyl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 119832172
2-(2,5-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 78822011
N-[2-[[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-4-phenoxybenzamide
CID 27769915
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide
CID 112806953
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-dimethylpropanamide
CID 134026624
2-(2-methoxyethylamino)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 119832222
(2S)-2-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide
CID 119832228
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 78791561
2-(4-bromophenoxy)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 43003277

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride?
The IUPAC name of 3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride (CID 119952738) is 3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride is COc1cccc(C(CNC(=O)CC(N)c2ccccc2)N2CCCC2)c1.Cl.Cl.
What is the InChIKey of 3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride?
The InChIKey is DXPKQSRRVJNODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.2ClH/c1-27-19-11-7-10-18(14-19)21(25-12-5-6-13-25)16-24-22(26)15-20(23)17-8-3-2-4-9-17;;/h2-4,7-11,14,20-21H,5-6,12-13,15-16,23H2,1H3,(H,24,26);2*1H.
What are the key properties of 3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride?
3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride has a molecular weight of 440.42 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 119952738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).