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

C21H29Cl2N3O2 — CID 119953556

IUPAC3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride
SMILESCOc1ccccc1N1CCC(CNC(=O)CC(N)c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C21H27N3O2.2ClH/c1-26-20-10-6-5-9-19(20)24-12-11-16(15-24)14-23-21(25)13-18(22)17-7-3-2-4-8-17;;/h2-10,16,18H,11-15,22H2,1H3,(H,23,25);2*1H
InChIKeyNDWAHCZOIZTOKX-UHFFFAOYSA-N
MW426.39 g/mol
LogP3.57
Rot. Bonds7

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

3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride (PubChem CID 119953556) has the molecular formula C21H29Cl2N3O2 and a molecular weight of 426.39 g/mol. Its IUPAC name is 3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride
PubChem CID119953556
Molecular FormulaC21H29Cl2N3O2
Molecular Weight426.39 g/mol
Exact Mass425.16
IUPAC Name3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride
SMILESCOc1ccccc1N1CCC(CNC(=O)CC(N)c2ccccc2)C1.Cl.Cl
InChIInChI=1S/C21H27N3O2.2ClH/c1-26-20-10-6-5-9-19(20)24-12-11-16(15-24)14-23-21(25)13-18(22)17-7-3-2-4-8-17;;/h2-10,16,18H,11-15,22H2,1H3,(H,23,25);2*1H
InChIKeyNDWAHCZOIZTOKX-UHFFFAOYSA-N
XLogP3.57
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]pentanamide;dihydrochloride
CID 120565194
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119870926
3-amino-N-[(1-methylpiperidin-4-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119953459
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylpropanamide;dihydrochloride
CID 120596259
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(4-methylphenyl)acetamide
CID 120670049
7-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]heptanamide
CID 119870913
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(methylamino)butanamide
CID 119870925
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 119870921
1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 95141065
cis-(1R,3S)-3-amino-N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide
CID 125135335
3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119870931
1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 60614251

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride?
The IUPAC name of 3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride (CID 119953556) is 3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride is COc1ccccc1N1CCC(CNC(=O)CC(N)c2ccccc2)C1.Cl.Cl.
What is the InChIKey of 3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride?
The InChIKey is NDWAHCZOIZTOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.2ClH/c1-26-20-10-6-5-9-19(20)24-12-11-16(15-24)14-23-21(25)13-18(22)17-7-3-2-4-8-17;;/h2-10,16,18H,11-15,22H2,1H3,(H,23,25);2*1H.
What are the key properties of 3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride?
3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride has a molecular weight of 426.39 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride is sourced from PubChem (CID 119953556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).