1-[2,3-di(ethylidene)pyrrol-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone

C17H27N3O — CID 123513037

IUPAC1-[2,3-di(ethylidene)pyrrol-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCC=c1ccn(C(=O)CN2CCN(C(C)C)CC2)c1=CC
InChIInChI=1S/C17H27N3O/c1-5-15-7-8-20(16(15)6-2)17(21)13-18-9-11-19(12-10-18)14(3)4/h5-8,14H,9-13H2,1-4H3
InChIKeyKEFUZBQKUCZGKW-UHFFFAOYSA-N
MW289.42 g/mol
LogP0.76
Rot. Bonds3

About 1-[2,3-di(ethylidene)pyrrol-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone

1-[2,3-di(ethylidene)pyrrol-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone (PubChem CID 123513037) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[2,3-di(ethylidene)pyrrol-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[2,3-di(ethylidene)pyrrol-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone
PubChem CID123513037
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[2,3-di(ethylidene)pyrrol-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCC=c1ccn(C(=O)CN2CCN(C(C)C)CC2)c1=CC
InChIInChI=1S/C17H27N3O/c1-5-15-7-8-20(16(15)6-2)17(21)13-18-9-11-19(12-10-18)14(3)4/h5-8,14H,9-13H2,1-4H3
InChIKeyKEFUZBQKUCZGKW-UHFFFAOYSA-N
XLogP0.76
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-di(ethylidene)pyrrol-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[2,3-di(ethylidene)pyrrol-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone (CID 123513037) is 1-[2,3-di(ethylidene)pyrrol-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[2,3-di(ethylidene)pyrrol-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[2,3-di(ethylidene)pyrrol-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone is CC=c1ccn(C(=O)CN2CCN(C(C)C)CC2)c1=CC.
What is the InChIKey of 1-[2,3-di(ethylidene)pyrrol-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone?
The InChIKey is KEFUZBQKUCZGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-5-15-7-8-20(16(15)6-2)17(21)13-18-9-11-19(12-10-18)14(3)4/h5-8,14H,9-13H2,1-4H3.
What are the key properties of 1-[2,3-di(ethylidene)pyrrol-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone?
1-[2,3-di(ethylidene)pyrrol-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone has a molecular weight of 289.42 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-di(ethylidene)pyrrol-1-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 123513037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).