2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride

C21H29Cl2N3O3 — CID 119898718

IUPAC2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride
SMILESCOc1cc(OC)cc(N2CCC(CNC(=O)C(N)c3ccccc3)C2)c1.Cl.Cl
InChIInChI=1S/C21H27N3O3.2ClH/c1-26-18-10-17(11-19(12-18)27-2)24-9-8-15(14-24)13-23-21(25)20(22)16-6-4-3-5-7-16;;/h3-7,10-12,15,20H,8-9,13-14,22H2,1-2H3,(H,23,25);2*1H
InChIKeyRLCWWHNTTRGMPI-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.19
Rot. Bonds7

About 2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride

2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride (PubChem CID 119898718) has the molecular formula C21H29Cl2N3O3 and a molecular weight of 442.39 g/mol. Its IUPAC name is 2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride
PubChem CID119898718
Molecular FormulaC21H29Cl2N3O3
Molecular Weight442.39 g/mol
Exact Mass441.16
IUPAC Name2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride
SMILESCOc1cc(OC)cc(N2CCC(CNC(=O)C(N)c3ccccc3)C2)c1.Cl.Cl
InChIInChI=1S/C21H27N3O3.2ClH/c1-26-18-10-17(11-19(12-18)27-2)24-9-8-15(14-24)13-23-21(25)20(22)16-6-4-3-5-7-16;;/h3-7,10-12,15,20H,8-9,13-14,22H2,1-2H3,(H,23,25);2*1H
InChIKeyRLCWWHNTTRGMPI-UHFFFAOYSA-N
XLogP3.19
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120670556
(2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119898744
(2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide
CID 119898755
2-amino-2-(4-methylphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide;dihydrochloride
CID 120669772
2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide
CID 119860603
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 154750165
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)acetamide
CID 120670049
(2S)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-2-phenylacetamide
CID 104897742
(2R)-2-amino-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-phenylacetamide
CID 61180690
2-amino-2-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]acetamide
CID 119866660
(1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 99848777
1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119898769

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride?
The IUPAC name of 2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride (CID 119898718) is 2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride is COc1cc(OC)cc(N2CCC(CNC(=O)C(N)c3ccccc3)C2)c1.Cl.Cl.
What is the InChIKey of 2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride?
The InChIKey is RLCWWHNTTRGMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.2ClH/c1-26-18-10-17(11-19(12-18)27-2)24-9-8-15(14-24)13-23-21(25)20(22)16-6-4-3-5-7-16;;/h3-7,10-12,15,20H,8-9,13-14,22H2,1-2H3,(H,23,25);2*1H.
What are the key properties of 2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride?
2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride has a molecular weight of 442.39 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride is sourced from PubChem (CID 119898718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).