3-(2-aminophenyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylpropanamide;dihydrochloride

C22H31Cl2N3O — CID 120613151

IUPAC3-(2-aminophenyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylpropanamide;dihydrochloride
SMILESCN(CC1CCN(Cc2ccccc2)C1)C(=O)CCc1ccccc1N.Cl.Cl
InChIInChI=1S/C22H29N3O.2ClH/c1-24(22(26)12-11-20-9-5-6-10-21(20)23)15-19-13-14-25(17-19)16-18-7-3-2-4-8-18;;/h2-10,19H,11-17,23H2,1H3;2*1H
InChIKeyGIVORNPNHWKYQZ-UHFFFAOYSA-N
MW424.42 g/mol
LogP4.03
Rot. Bonds7

About 3-(2-aminophenyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylpropanamide;dihydrochloride

3-(2-aminophenyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylpropanamide;dihydrochloride (PubChem CID 120613151) has the molecular formula C22H31Cl2N3O and a molecular weight of 424.42 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylpropanamide;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylpropanamide;dihydrochloride
PubChem CID120613151
Molecular FormulaC22H31Cl2N3O
Molecular Weight424.42 g/mol
Exact Mass423.18
IUPAC Name3-(2-aminophenyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylpropanamide;dihydrochloride
SMILESCN(CC1CCN(Cc2ccccc2)C1)C(=O)CCc1ccccc1N.Cl.Cl
InChIInChI=1S/C22H29N3O.2ClH/c1-24(22(26)12-11-20-9-5-6-10-21(20)23)15-19-13-14-25(17-19)16-18-7-3-2-4-8-18;;/h2-10,19H,11-17,23H2,1H3;2*1H
InChIKeyGIVORNPNHWKYQZ-UHFFFAOYSA-N
XLogP4.03
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylbenzamide
CID 119947198
3-(2-aminophenyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]propanamide
CID 120612535
3-(2-aminophenyl)-N-(cyclopropylmethyl)-N-methylpropanamide
CID 54883935
N-[(1-benzylpyrrolidin-3-yl)methyl]-2-(cyclopropylmethylamino)-N-methylacetamide;dihydrochloride
CID 119884965
2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N,2-dimethylpropanamide;dihydrochloride
CID 119884933
tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 86339983
1-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylcyclohexane-1-carboxamide;dihydrochloride
CID 119884983
N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-3-(3-oxo-1,2-oxazol-5-yl)propanamide
CID 70708863
N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methyl-3-piperidin-4-ylbutanamide
CID 119884980
N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methyl-2H-triazole-4-carboxamide
CID 124608268
N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methyl-1,3-thiazolidine-4-carboxamide;dihydrochloride
CID 119885001
N-[(1-benzylpyrrolidin-3-yl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;dihydrochloride
CID 119884957

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylpropanamide;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylpropanamide;dihydrochloride (CID 120613151) is 3-(2-aminophenyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylpropanamide;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylpropanamide;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylpropanamide;dihydrochloride is CN(CC1CCN(Cc2ccccc2)C1)C(=O)CCc1ccccc1N.Cl.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylpropanamide;dihydrochloride?
The InChIKey is GIVORNPNHWKYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O.2ClH/c1-24(22(26)12-11-20-9-5-6-10-21(20)23)15-19-13-14-25(17-19)16-18-7-3-2-4-8-18;;/h2-10,19H,11-17,23H2,1H3;2*1H.
What are the key properties of 3-(2-aminophenyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylpropanamide;dihydrochloride?
3-(2-aminophenyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylpropanamide;dihydrochloride has a molecular weight of 424.42 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylpropanamide;dihydrochloride is sourced from PubChem (CID 120613151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).