2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;dihydrochloride

C21H33Cl2N5O — CID 120772005

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;dihydrochloride
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1CCC(C)(CN)C1.Cl.Cl
InChIInChI=1S/C21H31N5O.2ClH/c1-16-19(17(2)26(24-16)12-18-7-5-4-6-8-18)11-23-20(27)13-25-10-9-21(3,14-22)15-25;;/h4-8H,9-15,22H2,1-3H3,(H,23,27);2*1H
InChIKeyXPOPFGLCBFMMBI-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.68
Rot. Bonds7

About 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;dihydrochloride

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;dihydrochloride (PubChem CID 120772005) has the molecular formula C21H33Cl2N5O and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;dihydrochloride
PubChem CID120772005
Molecular FormulaC21H33Cl2N5O
Molecular Weight442.44 g/mol
Exact Mass441.21
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;dihydrochloride
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1CCC(C)(CN)C1.Cl.Cl
InChIInChI=1S/C21H31N5O.2ClH/c1-16-19(17(2)26(24-16)12-18-7-5-4-6-8-18)11-23-20(27)13-25-10-9-21(3,14-22)15-25;;/h4-8H,9-15,22H2,1-3H3,(H,23,27);2*1H
InChIKeyXPOPFGLCBFMMBI-UHFFFAOYSA-N
XLogP2.68
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;dihydrochloride?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;dihydrochloride (CID 120772005) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;dihydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;dihydrochloride is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CN1CCC(C)(CN)C1.Cl.Cl.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;dihydrochloride?
The InChIKey is XPOPFGLCBFMMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.2ClH/c1-16-19(17(2)26(24-16)12-18-7-5-4-6-8-18)11-23-20(27)13-25-10-9-21(3,14-22)15-25;;/h4-8H,9-15,22H2,1-3H3,(H,23,27);2*1H.
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;dihydrochloride?
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;dihydrochloride has a molecular weight of 442.44 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;dihydrochloride is sourced from PubChem (CID 120772005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).