2-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone

C16H31N5O — CID 68646735

IUPAC2-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
SMILESCN1CCC(N2CCN(C(=O)CN3CC[C@H](N)C3)CC2)CC1
InChIInChI=1S/C16H31N5O/c1-18-5-3-15(4-6-18)20-8-10-21(11-9-20)16(22)13-19-7-2-14(17)12-19/h14-15H,2-13,17H2,1H3/t14-/m0/s1
InChIKeyNYSDOGSZVOKXBE-AWEZNQCLSA-N
MW309.46 g/mol
LogP-0.74
Rot. Bonds3

About 2-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone

2-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 68646735) has the molecular formula C16H31N5O and a molecular weight of 309.46 g/mol. Its IUPAC name is 2-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
PubChem CID68646735
Molecular FormulaC16H31N5O
Molecular Weight309.46 g/mol
Exact Mass309.25
IUPAC Name2-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
SMILESCN1CCC(N2CCN(C(=O)CN3CC[C@H](N)C3)CC2)CC1
InChIInChI=1S/C16H31N5O/c1-18-5-3-15(4-6-18)20-8-10-21(11-9-20)16(22)13-19-7-2-14(17)12-19/h14-15H,2-13,17H2,1H3/t14-/m0/s1
InChIKeyNYSDOGSZVOKXBE-AWEZNQCLSA-N
XLogP-0.74
TPSA56.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(3-aminopyrrolidin-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 62068636
2-(4-methylpiperidin-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 171586521
2-[(3R)-3-aminopyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 94340668
2-(4-aminopiperidin-1-yl)-1-(4-cyclopentylpiperazin-1-yl)ethanone;trihydrochloride
CID 75494461
2-[(3S)-3-aminopyrrolidin-1-yl]-1-piperidin-1-ylethanone;hydrochloride
CID 119933833
(1-methylazetidin-3-yl)-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 169029279
ethane;4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 143900234
3-(4-ethylpiperazin-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
CID 167027277
2-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 103976457
2-(4-aminopiperidin-1-yl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 79328558
2-(3-aminopiperidin-1-yl)-1-(azepan-1-yl)ethanone
CID 61296313
(1-aminoazetidin-3-yl)-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 166945971

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone (CID 68646735) is 2-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone is CN1CCC(N2CCN(C(=O)CN3CC[C@H](N)C3)CC2)CC1.
What is the InChIKey of 2-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is NYSDOGSZVOKXBE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H31N5O/c1-18-5-3-15(4-6-18)20-8-10-21(11-9-20)16(22)13-19-7-2-14(17)12-19/h14-15H,2-13,17H2,1H3/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
2-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 309.46 g/mol, XLogP of -0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-aminopyrrolidin-1-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 68646735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).