2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone

C22H35F2N3O — CID 135265860

IUPAC2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESC/C=C(\C=C/C/C(C)=C(F)/C=C(\C)F)C(CC)NCC(=O)N1CCN(C)CC1
InChIInChI=1S/C22H35F2N3O/c1-6-19(10-8-9-17(3)20(24)15-18(4)23)21(7-2)25-16-22(28)27-13-11-26(5)12-14-27/h6,8,10,15,21,25H,7,9,11-14,16H2,1-5H3/b10-8-,18-15+,19-6+,20-17-
InChIKeyKQKLQNIEFIHNLT-CLAZIGPESA-N
MW395.54 g/mol
LogP4.14
Rot. Bonds9

About 2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone

2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 135265860) has the molecular formula C22H35F2N3O and a molecular weight of 395.54 g/mol. Its IUPAC name is 2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID135265860
Molecular FormulaC22H35F2N3O
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Name2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESC/C=C(\C=C/C/C(C)=C(F)/C=C(\C)F)C(CC)NCC(=O)N1CCN(C)CC1
InChIInChI=1S/C22H35F2N3O/c1-6-19(10-8-9-17(3)20(24)15-18(4)23)21(7-2)25-16-22(28)27-13-11-26(5)12-14-27/h6,8,10,15,21,25H,7,9,11-14,16H2,1-5H3/b10-8-,18-15+,19-6+,20-17-
InChIKeyKQKLQNIEFIHNLT-CLAZIGPESA-N
XLogP4.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(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

Related Compounds

[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea
CID 127518835
methyl (2R)-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate
CID 99715442
methyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate
CID 54916418
1-(4-methylpiperazin-1-yl)-2-(1-phenylpropylamino)ethanone
CID 62304031
1-(4-methylpiperazin-1-yl)-2-(2,2,3,3-tetrafluoropropylamino)ethanone
CID 106291879
ethane;N-ethyl-4-methylpiperazine-1-carboxamide
CID 162757758
1-(azocan-1-yl)-2-(butan-2-ylamino)ethanone
CID 60671529
N-[1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155056024
2-[2-(diethylamino)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 28580194
2-[(4-ethylcyclohexyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 60973098
2-methylpropyl N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]carbamate
CID 163549649
1-(4-methylpiperazin-1-yl)-2-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]ethanone
CID 63849279

Frequently Asked Questions

What is the IUPAC name of 2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone (CID 135265860) is 2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone is C/C=C(\C=C/C/C(C)=C(F)/C=C(\C)F)C(CC)NCC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is KQKLQNIEFIHNLT-CLAZIGPESA-N. The full InChI is InChI=1S/C22H35F2N3O/c1-6-19(10-8-9-17(3)20(24)15-18(4)23)21(7-2)25-16-22(28)27-13-11-26(5)12-14-27/h6,8,10,15,21,25H,7,9,11-14,16H2,1-5H3/b10-8-,18-15+,19-6+,20-17-.
What are the key properties of 2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 395.54 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4E,5Z,8Z,10E)-4-ethylidene-9,11-difluoro-8-methyldodeca-5,8,10-trien-3-yl]amino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 135265860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).