3-[2-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one

C21H35N3O2 — CID 45185349

IUPAC3-[2-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one
SMILESC=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1CCC(C)C
InChIInChI=1S/C21H35N3O2/c1-5-9-21(10-6-2)11-7-13-24(21)19(25)16-18-20(26)22-12-15-23(18)14-8-17(3)4/h5-6,17-18H,1-2,7-16H2,3-4H3,(H,22,26)
InChIKeyQCZKXEGTJHQGQC-UHFFFAOYSA-N
MW361.53 g/mol
LogP2.74
Rot. Bonds9

About 3-[2-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one

3-[2-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one (PubChem CID 45185349) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 3-[2-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one.

Molecular Properties

Compound Name3-[2-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one
PubChem CID45185349
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name3-[2-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one
SMILESC=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1CCC(C)C
InChIInChI=1S/C21H35N3O2/c1-5-9-21(10-6-2)11-7-13-24(21)19(25)16-18-20(26)22-12-15-23(18)14-8-17(3)4/h5-6,17-18H,1-2,7-16H2,3-4H3,(H,22,26)
InChIKeyQCZKXEGTJHQGQC-UHFFFAOYSA-N
XLogP2.74
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one?
The IUPAC name of 3-[2-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one (CID 45185349) is 3-[2-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one.
What is the SMILES notation for 3-[2-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one?
The canonical SMILES for 3-[2-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one is C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1CCC(C)C.
What is the InChIKey of 3-[2-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one?
The InChIKey is QCZKXEGTJHQGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-5-9-21(10-6-2)11-7-13-24(21)19(25)16-18-20(26)22-12-15-23(18)14-8-17(3)4/h5-6,17-18H,1-2,7-16H2,3-4H3,(H,22,26).
What are the key properties of 3-[2-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one?
3-[2-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one has a molecular weight of 361.53 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-oxoethyl]-4-(3-methylbutyl)piperazin-2-one is sourced from PubChem (CID 45185349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).