1-[3-(3,4-dimethyl-1H-pyrrol-2-yl)piperazin-1-yl]propan-1-one

C13H21N3O — CID 129211836

IUPAC1-[3-(3,4-dimethyl-1H-pyrrol-2-yl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCNC(c2[nH]cc(C)c2C)C1
InChIInChI=1S/C13H21N3O/c1-4-12(17)16-6-5-14-11(8-16)13-10(3)9(2)7-15-13/h7,11,14-15H,4-6,8H2,1-3H3
InChIKeyKCBGSMKLIGPIMX-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.51
Rot. Bonds2

About 1-[3-(3,4-dimethyl-1H-pyrrol-2-yl)piperazin-1-yl]propan-1-one

1-[3-(3,4-dimethyl-1H-pyrrol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 129211836) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[3-(3,4-dimethyl-1H-pyrrol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(3,4-dimethyl-1H-pyrrol-2-yl)piperazin-1-yl]propan-1-one
PubChem CID129211836
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-[3-(3,4-dimethyl-1H-pyrrol-2-yl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCNC(c2[nH]cc(C)c2C)C1
InChIInChI=1S/C13H21N3O/c1-4-12(17)16-6-5-14-11(8-16)13-10(3)9(2)7-15-13/h7,11,14-15H,4-6,8H2,1-3H3
InChIKeyKCBGSMKLIGPIMX-UHFFFAOYSA-N
XLogP1.51
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethyl-1H-pyrrol-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[3-(3,4-dimethyl-1H-pyrrol-2-yl)piperazin-1-yl]propan-1-one (CID 129211836) is 1-[3-(3,4-dimethyl-1H-pyrrol-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(3,4-dimethyl-1H-pyrrol-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(3,4-dimethyl-1H-pyrrol-2-yl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCNC(c2[nH]cc(C)c2C)C1.
What is the InChIKey of 1-[3-(3,4-dimethyl-1H-pyrrol-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is KCBGSMKLIGPIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-12(17)16-6-5-14-11(8-16)13-10(3)9(2)7-15-13/h7,11,14-15H,4-6,8H2,1-3H3.
What are the key properties of 1-[3-(3,4-dimethyl-1H-pyrrol-2-yl)piperazin-1-yl]propan-1-one?
1-[3-(3,4-dimethyl-1H-pyrrol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 235.33 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethyl-1H-pyrrol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129211836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).