2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C13H22N4O — CID 79101984

IUPAC2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(N)c1ccn(CC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C13H22N4O/c1-11(14)12-3-4-16(9-12)10-13(18)17-7-5-15(2)6-8-17/h3-4,9,11H,5-8,10,14H2,1-2H3
InChIKeyQYMWLIJZVOAXQL-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.28
Rot. Bonds3

About 2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 79101984) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID79101984
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(N)c1ccn(CC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C13H22N4O/c1-11(14)12-3-4-16(9-12)10-13(18)17-7-5-15(2)6-8-17/h3-4,9,11H,5-8,10,14H2,1-2H3
InChIKeyQYMWLIJZVOAXQL-UHFFFAOYSA-N
XLogP0.28
TPSA54.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 79101984) is 2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CC(N)c1ccn(CC(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is QYMWLIJZVOAXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-11(14)12-3-4-16(9-12)10-13(18)17-7-5-15(2)6-8-17/h3-4,9,11H,5-8,10,14H2,1-2H3.
What are the key properties of 2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 250.35 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminoethyl)pyrrol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 79101984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).