2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride

C21H35Cl2N3O — CID 119540343

IUPAC2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride
SMILESCNCC1CCN(C(=O)C(C)N2CCC(Cc3ccccc3)CC2)C1.Cl.Cl
InChIInChI=1S/C21H33N3O.2ClH/c1-17(21(25)24-13-10-20(16-24)15-22-2)23-11-8-19(9-12-23)14-18-6-4-3-5-7-18;;/h3-7,17,19-20,22H,8-16H2,1-2H3;2*1H
InChIKeyYZUDYHXDUCCXJY-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.24
Rot. Bonds6

About 2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride

2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride (PubChem CID 119540343) has the molecular formula C21H35Cl2N3O and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride
PubChem CID119540343
Molecular FormulaC21H35Cl2N3O
Molecular Weight416.44 g/mol
Exact Mass415.22
IUPAC Name2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride
SMILESCNCC1CCN(C(=O)C(C)N2CCC(Cc3ccccc3)CC2)C1.Cl.Cl
InChIInChI=1S/C21H33N3O.2ClH/c1-17(21(25)24-13-10-20(16-24)15-22-2)23-11-8-19(9-12-23)14-18-6-4-3-5-7-18;;/h3-7,17,19-20,22H,8-16H2,1-2H3;2*1H
InChIKeyYZUDYHXDUCCXJY-UHFFFAOYSA-N
XLogP3.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119396797
2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119646213
2-(4-benzylpiperidin-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110023755
1-[2-(4-benzylpiperidin-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119349611
1-(azepan-1-yl)-2-(4-benzylpiperidin-1-yl)propan-1-one
CID 13345092
2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119539357
2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539076
2-(4-benzylpiperidin-1-yl)-N-[2-(methylamino)ethyl]propanamide;dihydrochloride
CID 119502046
2-(4-benzylpiperidin-1-yl)propanoic acid
CID 20986530
(3R)-1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
CID 100840635
4-[2-(4-benzylpiperidin-1-yl)propanoyl]-1,4-diazepane-1-carboxamide
CID 136524901
1-(4-benzylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79196158

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride (CID 119540343) is 2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride is CNCC1CCN(C(=O)C(C)N2CCC(Cc3ccccc3)CC2)C1.Cl.Cl.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is YZUDYHXDUCCXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.2ClH/c1-17(21(25)24-13-10-20(16-24)15-22-2)23-11-8-19(9-12-23)14-18-6-4-3-5-7-18;;/h3-7,17,19-20,22H,8-16H2,1-2H3;2*1H.
What are the key properties of 2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride?
2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 416.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119540343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).