N'-[3-[2-fluoroethyl(hexa-3,5-dien-3-yl)amino]-2-methylbuta-1,3-dienyl]-N,N-dimethylethanimidamide

C17H28FN3 — CID 123669469

IUPACN'-[3-[2-fluoroethyl(hexa-3,5-dien-3-yl)amino]-2-methylbuta-1,3-dienyl]-N,N-dimethylethanimidamide
SMILESC=CC=C(CC)N(CCF)C(=C)C(C)=C/N=C(\C)N(C)C
InChIInChI=1S/C17H28FN3/c1-8-10-17(9-2)21(12-11-18)15(4)14(3)13-19-16(5)20(6)7/h8,10,13H,1,4,9,11-12H2,2-3,5-7H3/b14-13?,17-10?,19-16+
InChIKeyJOJDXFFFYCZHNP-HONSCZAHSA-N
MW293.43 g/mol
LogP4.14
Rot. Bonds8

About N'-[3-[2-fluoroethyl(hexa-3,5-dien-3-yl)amino]-2-methylbuta-1,3-dienyl]-N,N-dimethylethanimidamide

N'-[3-[2-fluoroethyl(hexa-3,5-dien-3-yl)amino]-2-methylbuta-1,3-dienyl]-N,N-dimethylethanimidamide (PubChem CID 123669469) has the molecular formula C17H28FN3 and a molecular weight of 293.43 g/mol. Its IUPAC name is N'-[3-[2-fluoroethyl(hexa-3,5-dien-3-yl)amino]-2-methylbuta-1,3-dienyl]-N,N-dimethylethanimidamide.

Molecular Properties

Compound NameN'-[3-[2-fluoroethyl(hexa-3,5-dien-3-yl)amino]-2-methylbuta-1,3-dienyl]-N,N-dimethylethanimidamide
PubChem CID123669469
Molecular FormulaC17H28FN3
Molecular Weight293.43 g/mol
Exact Mass293.23
IUPAC NameN'-[3-[2-fluoroethyl(hexa-3,5-dien-3-yl)amino]-2-methylbuta-1,3-dienyl]-N,N-dimethylethanimidamide
SMILESC=CC=C(CC)N(CCF)C(=C)C(C)=C/N=C(\C)N(C)C
InChIInChI=1S/C17H28FN3/c1-8-10-17(9-2)21(12-11-18)15(4)14(3)13-19-16(5)20(6)7/h8,10,13H,1,4,9,11-12H2,2-3,5-7H3/b14-13?,17-10?,19-16+
InChIKeyJOJDXFFFYCZHNP-HONSCZAHSA-N
XLogP4.14
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-5-fluoro-N',2,5-trimethyl-N-(3-methylbut-1-en-2-yl)-4-methylidene-N-propylhex-2-enimidamide
CID 130439404
N'-[(3E,5E)-4-fluoro-5-methylocta-3,5-dien-3-yl]-N,N-dimethylethanimidamide
CID 143883695
(2E,4Z,6E)-N-[[3-[(1E,3E)-2-ethenyl-3-methylhexa-1,3-dienyl]-2-methyl-4H-pyrimidin-6-yl]methyl]-7-fluoro-N-methylhepta-2,4,6-trien-3-amine
CID 156544884
2-N,2-N-diethyl-5-N,5-N-dimethyl-3H-azepine-2,5-diamine
CID 134989134
N,N-dimethyl-N'-(2-methylpenta-1,3-dien-3-yl)ethanimidamide
CID 91526316
1-ethyl-3,6-dimethyl-3H-pyrido[1,2-c]pyrimidine
CID 123161013
4-[2,3-Dimethyl-5-(4-methylidenecyclohexa-2,5-dien-1-ylidene)imidazol-4-ylidene]-1-methylpyridine
CID 129066267
N-methyl-1-(5-methyl-2-methylidene-1-pyridinyl)propan-1-imine
CID 130374044
3,5-bis[(1Z)-buta-1,3-dienyl]-N,1,4,6-tetrakis(ethenyl)pyridin-2-imine
CID 134387420
3,6-bis[(1Z)-buta-1,3-dienyl]-N,1,4,5-tetrakis(ethenyl)pyridin-2-imine
CID 134420160
3-[(1Z)-buta-1,3-dienyl]-N,1,5-tris(ethenyl)-4-methyl-6-[(Z)-prop-1-enyl]pyridin-2-imine
CID 134557797
ethane;N'-ethenyl-N-methyl-N-(2-methylprop-2-enyl)ethanimidamide;(2Z,4Z,6E)-6-ethylidene-3-fluoro-2-methyl-N-[(2E)-4-methylidenehexa-2,5-dien-2-yl]-N'-(3-methylidenepenta-1,4-dien-2-yl)hepta-2,4-diene-1,7-diamine
CID 143347279

Frequently Asked Questions

What is the IUPAC name of N'-[3-[2-fluoroethyl(hexa-3,5-dien-3-yl)amino]-2-methylbuta-1,3-dienyl]-N,N-dimethylethanimidamide?
The IUPAC name of N'-[3-[2-fluoroethyl(hexa-3,5-dien-3-yl)amino]-2-methylbuta-1,3-dienyl]-N,N-dimethylethanimidamide (CID 123669469) is N'-[3-[2-fluoroethyl(hexa-3,5-dien-3-yl)amino]-2-methylbuta-1,3-dienyl]-N,N-dimethylethanimidamide.
What is the SMILES notation for N'-[3-[2-fluoroethyl(hexa-3,5-dien-3-yl)amino]-2-methylbuta-1,3-dienyl]-N,N-dimethylethanimidamide?
The canonical SMILES for N'-[3-[2-fluoroethyl(hexa-3,5-dien-3-yl)amino]-2-methylbuta-1,3-dienyl]-N,N-dimethylethanimidamide is C=CC=C(CC)N(CCF)C(=C)C(C)=C/N=C(\C)N(C)C.
What is the InChIKey of N'-[3-[2-fluoroethyl(hexa-3,5-dien-3-yl)amino]-2-methylbuta-1,3-dienyl]-N,N-dimethylethanimidamide?
The InChIKey is JOJDXFFFYCZHNP-HONSCZAHSA-N. The full InChI is InChI=1S/C17H28FN3/c1-8-10-17(9-2)21(12-11-18)15(4)14(3)13-19-16(5)20(6)7/h8,10,13H,1,4,9,11-12H2,2-3,5-7H3/b14-13?,17-10?,19-16+.
What are the key properties of N'-[3-[2-fluoroethyl(hexa-3,5-dien-3-yl)amino]-2-methylbuta-1,3-dienyl]-N,N-dimethylethanimidamide?
N'-[3-[2-fluoroethyl(hexa-3,5-dien-3-yl)amino]-2-methylbuta-1,3-dienyl]-N,N-dimethylethanimidamide has a molecular weight of 293.43 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-fluoroethyl(hexa-3,5-dien-3-yl)amino]-2-methylbuta-1,3-dienyl]-N,N-dimethylethanimidamide is sourced from PubChem (CID 123669469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).