(2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide

C21H28FN3O — CID 143343369

IUPAC(2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide
SMILESC=C(/C=C(/C(N)=O)N(C)/C(C)=C\C)C(=C)NCC1=CC(C)=C(F)CC=C1
InChIInChI=1S/C21H28FN3O/c1-7-16(4)25(6)20(21(23)26)12-14(2)17(5)24-13-18-9-8-10-19(22)15(3)11-18/h7-9,11-12,24H,2,5,10,13H2,1,3-4,6H3,(H2,23,26)/b16-7-,20-12-
InChIKeyOBHWGHKQEJNENZ-MUXFRSMSSA-N
MW357.47 g/mol
LogP4.00
Rot. Bonds8

About (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide

(2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide (PubChem CID 143343369) has the molecular formula C21H28FN3O and a molecular weight of 357.47 g/mol. Its IUPAC name is (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide.

Molecular Properties

Compound Name(2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide
PubChem CID143343369
Molecular FormulaC21H28FN3O
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC Name(2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide
SMILESC=C(/C=C(/C(N)=O)N(C)/C(C)=C\C)C(=C)NCC1=CC(C)=C(F)CC=C1
InChIInChI=1S/C21H28FN3O/c1-7-16(4)25(6)20(21(23)26)12-14(2)17(5)24-13-18-9-8-10-19(22)15(3)11-18/h7-9,11-12,24H,2,5,10,13H2,1,3-4,6H3,(H2,23,26)/b16-7-,20-12-
InChIKeyOBHWGHKQEJNENZ-MUXFRSMSSA-N
XLogP4.00
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide 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

Acetamide, N-(4-((2-(dimethylamino)ethyl)amino)-5-oxo-1,3,6-cycloheptatrien-1-yl)-
CID 27342
Acetamide, N-(4-((2-(diethylamino)ethyl)amino)-5-oxo-1,3,6-cycloheptatrien-1-yl)-
CID 203937
(2Z,4E)-N-[2-(dimethylamino)-2-oxoethyl]-2-[(E)-1-fluoroprop-1-enyl]hexa-2,4-dienamide
CID 88889308
3-[(1-Fluorocyclopropyl)methylamino]-1,5-dimethylpyridin-2-one
CID 137957590
(3Z)-3-[[(E)-3-fluoro-4-methylpent-2-en-2-yl]-methylamino]-5-methylidene-6-[[(2E)-4-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]nona-3,6-dien-2-one
CID 143345384
N,4-dimethyl-2-(4-methyl-2-methylidene-1-pyridinyl)pent-2-enamide
CID 123946513
1,4-Dimethylazepine-2-carboxamide
CID 142050806
(4Z,5E)-N-ethyl-5-ethylidene-N-methyl-4-prop-2-enylidene-1H-pyrrole-2-carboxamide
CID 142389866
(4Z,5E)-5-[(Z)-but-2-enylidene]-4-butylidene-N-methyl-1H-pyrrole-2-carboxamide
CID 142801770
N-[2-(diethylamino)ethyl]-5-(methylamino)cyclohepta-1,4,6-triene-1-carboxamide
CID 142817569
(2Z,4Z,5Z)-4-ethylidene-5,6-dimethyl-2-(methylamino)-N-prop-1-en-2-ylocta-2,5,7-trienamide
CID 142908284
(2E,4E)-5-amino-N-[2-(diethylamino)ethyl]-2-methylocta-2,4,7-trienamide
CID 142958887

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide?
The IUPAC name of (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide (CID 143343369) is (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide.
What is the SMILES notation for (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide?
The canonical SMILES for (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide is C=C(/C=C(/C(N)=O)N(C)/C(C)=C\C)C(=C)NCC1=CC(C)=C(F)CC=C1.
What is the InChIKey of (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide?
The InChIKey is OBHWGHKQEJNENZ-MUXFRSMSSA-N. The full InChI is InChI=1S/C21H28FN3O/c1-7-16(4)25(6)20(21(23)26)12-14(2)17(5)24-13-18-9-8-10-19(22)15(3)11-18/h7-9,11-12,24H,2,5,10,13H2,1,3-4,6H3,(H2,23,26)/b16-7-,20-12-.
What are the key properties of (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide?
(2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide has a molecular weight of 357.47 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[(Z)-but-2-en-2-yl]-methylamino]-5-[(4-fluoro-3-methylcyclohepta-1,3,6-trien-1-yl)methylamino]-4-methylidenehexa-2,5-dienamide is sourced from PubChem (CID 143343369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).