ethane;1-[(2E,3Z,5S)-5-ethenyl-2,3-bis(prop-2-enylidene)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone

C21H33N3O — CID 142034247

IUPACethane;1-[(2E,3Z,5S)-5-ethenyl-2,3-bis(prop-2-enylidene)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESC=C/C=C1/C[C@@H](C=C)N(C(=O)CN2CCN(C)CC2)/C1=C/C=C.CC
InChIInChI=1S/C19H27N3O.C2H6/c1-5-8-16-14-17(7-3)22(18(16)9-6-2)19(23)15-21-12-10-20(4)11-13-21;1-2/h5-9,17H,1-3,10-15H2,4H3;1-2H3/b16-8-,18-9+;/t17-;/m1./s1
InChIKeySTIPHASOXUATCQ-NMYHOEOSSA-N
MW343.52 g/mol
LogP3.23
Rot. Bonds5

About ethane;1-[(2E,3Z,5S)-5-ethenyl-2,3-bis(prop-2-enylidene)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone

ethane;1-[(2E,3Z,5S)-5-ethenyl-2,3-bis(prop-2-enylidene)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 142034247) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is ethane;1-[(2E,3Z,5S)-5-ethenyl-2,3-bis(prop-2-enylidene)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Nameethane;1-[(2E,3Z,5S)-5-ethenyl-2,3-bis(prop-2-enylidene)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID142034247
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Nameethane;1-[(2E,3Z,5S)-5-ethenyl-2,3-bis(prop-2-enylidene)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESC=C/C=C1/C[C@@H](C=C)N(C(=O)CN2CCN(C)CC2)/C1=C/C=C.CC
InChIInChI=1S/C19H27N3O.C2H6/c1-5-8-16-14-17(7-3)22(18(16)9-6-2)19(23)15-21-12-10-20(4)11-13-21;1-2/h5-9,17H,1-3,10-15H2,4H3;1-2H3/b16-8-,18-9+;/t17-;/m1./s1
InChIKeySTIPHASOXUATCQ-NMYHOEOSSA-N
XLogP3.23
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;1-[(2E,3Z,5S)-5-ethenyl-2,3-bis(prop-2-enylidene)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2E,3Z,5S)-5-ethenyl-2,3-bis(prop-2-enylidene)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of ethane;1-[(2E,3Z,5S)-5-ethenyl-2,3-bis(prop-2-enylidene)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone (CID 142034247) is ethane;1-[(2E,3Z,5S)-5-ethenyl-2,3-bis(prop-2-enylidene)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for ethane;1-[(2E,3Z,5S)-5-ethenyl-2,3-bis(prop-2-enylidene)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for ethane;1-[(2E,3Z,5S)-5-ethenyl-2,3-bis(prop-2-enylidene)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone is C=C/C=C1/C[C@@H](C=C)N(C(=O)CN2CCN(C)CC2)/C1=C/C=C.CC.
What is the InChIKey of ethane;1-[(2E,3Z,5S)-5-ethenyl-2,3-bis(prop-2-enylidene)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is STIPHASOXUATCQ-NMYHOEOSSA-N. The full InChI is InChI=1S/C19H27N3O.C2H6/c1-5-8-16-14-17(7-3)22(18(16)9-6-2)19(23)15-21-12-10-20(4)11-13-21;1-2/h5-9,17H,1-3,10-15H2,4H3;1-2H3/b16-8-,18-9+;/t17-;/m1./s1.
What are the key properties of ethane;1-[(2E,3Z,5S)-5-ethenyl-2,3-bis(prop-2-enylidene)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone?
ethane;1-[(2E,3Z,5S)-5-ethenyl-2,3-bis(prop-2-enylidene)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 343.52 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2E,3Z,5S)-5-ethenyl-2,3-bis(prop-2-enylidene)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 142034247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).