3-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one

C20H32N4O — CID 120982772

IUPAC3-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
SMILESCN(CCC(=O)N1CCNCC1)CC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C20H32N4O/c1-22(11-8-20(25)24-13-9-21-10-14-24)15-19-7-12-23(17-19)16-18-5-3-2-4-6-18/h2-6,19,21H,7-17H2,1H3
InChIKeyMHKYHQVPXFVGKD-UHFFFAOYSA-N
MW344.50 g/mol
LogP1.26
Rot. Bonds7

About 3-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one

3-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one (PubChem CID 120982772) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
PubChem CID120982772
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name3-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
SMILESCN(CCC(=O)N1CCNCC1)CC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C20H32N4O/c1-22(11-8-20(25)24-13-9-21-10-14-24)15-19-7-12-23(17-19)16-18-5-3-2-4-6-18/h2-6,19,21H,7-17H2,1H3
InChIKeyMHKYHQVPXFVGKD-UHFFFAOYSA-N
XLogP1.26
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982909
N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methyl-3-piperidin-4-ylbutanamide
CID 119884980
N-(1-benzylpiperidin-4-yl)-3,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779627
4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile
CID 96519503
3-[(1-benzyl-2-methylpiperidin-4-yl)-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120982758
3-(4-benzylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982250
3-[benzyl(methyl)amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014307
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
2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylbenzamide
CID 119947198
2-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-(4-fluorophenyl)ethanol
CID 111490262
N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methyl-2H-triazole-4-carboxamide
CID 124608268

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one (CID 120982772) is 3-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one is CN(CCC(=O)N1CCNCC1)CC1CCN(Cc2ccccc2)C1.
What is the InChIKey of 3-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one?
The InChIKey is MHKYHQVPXFVGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-22(11-8-20(25)24-13-9-21-10-14-24)15-19-7-12-23(17-19)16-18-5-3-2-4-6-18/h2-6,19,21H,7-17H2,1H3.
What are the key properties of 3-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one?
3-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one has a molecular weight of 344.50 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpyrrolidin-3-yl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 120982772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).