2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one

C16H31N3O — CID 170613851

IUPAC2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(CC2CCN(C(C)C)C2)CC1
InChIInChI=1S/C16H31N3O/c1-13(2)16(20)18-9-7-17(8-10-18)11-15-5-6-19(12-15)14(3)4/h13-15H,5-12H2,1-4H3
InChIKeyBAKAWBJLEAAQFD-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.52
Rot. Bonds4

About 2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one

2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 170613851) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID170613851
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(CC2CCN(C(C)C)C2)CC1
InChIInChI=1S/C16H31N3O/c1-13(2)16(20)18-9-7-17(8-10-18)11-15-5-6-19(12-15)14(3)4/h13-15H,5-12H2,1-4H3
InChIKeyBAKAWBJLEAAQFD-UHFFFAOYSA-N
XLogP1.52
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazin-1-yl]ethanone
CID 167190623
1-ethyl-4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazine
CID 170266000
1-methyl-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]methyl]piperazine
CID 170617047
ethane;1-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
CID 170617031
(4-propan-2-ylpiperazin-1-yl)-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
CID 166021048
1-[4-[(3-aminocyclobutyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 172604246
2-methyl-1-[4-[(4-propylpiperidin-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 166113429
2-methyl-1-[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]propan-1-one
CID 169054534
2-propan-2-yl-7-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-2,7-diazaspiro[3.5]nonane
CID 167417819
N-methyl-N-[3-oxo-3-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]propyl]acetamide
CID 170620925
2-methyl-1-[4-[[4-(propan-2-yloxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 165372802
2-propan-2-yl-6-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]-2,6-diazaspiro[3.3]heptane
CID 170666585

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one (CID 170613851) is 2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(CC2CCN(C(C)C)C2)CC1.
What is the InChIKey of 2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is BAKAWBJLEAAQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-13(2)16(20)18-9-7-17(8-10-18)11-15-5-6-19(12-15)14(3)4/h13-15H,5-12H2,1-4H3.
What are the key properties of 2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one?
2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 281.44 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[(1-propan-2-ylpyrrolidin-3-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 170613851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).