(E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide

C16H22ClF2N3 — CID 143338913

IUPAC(E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide
SMILESC=C(C)/C(F)=C\C(=C/CF)NC(/C=C(\C)Cl)=N/C(N)=C(C)C
InChIInChI=1S/C16H22ClF2N3/c1-10(2)14(19)9-13(6-7-18)21-15(8-12(5)17)22-16(20)11(3)4/h6,8-9H,1,7,20H2,2-5H3,(H,21,22)/b12-8+,13-6+,14-9+
InChIKeyARZZJTOBIRWIOW-YEFXBZOFSA-N
MW329.82 g/mol
LogP4.61
Rot. Bonds6

About (E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide

(E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide (PubChem CID 143338913) has the molecular formula C16H22ClF2N3 and a molecular weight of 329.82 g/mol. Its IUPAC name is (E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide.

Molecular Properties

Compound Name(E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide
PubChem CID143338913
Molecular FormulaC16H22ClF2N3
Molecular Weight329.82 g/mol
Exact Mass329.15
IUPAC Name(E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide
SMILESC=C(C)/C(F)=C\C(=C/CF)NC(/C=C(\C)Cl)=N/C(N)=C(C)C
InChIInChI=1S/C16H22ClF2N3/c1-10(2)14(19)9-13(6-7-18)21-15(8-12(5)17)22-16(20)11(3)4/h6,8-9H,1,7,20H2,2-5H3,(H,21,22)/b12-8+,13-6+,14-9+
InChIKeyARZZJTOBIRWIOW-YEFXBZOFSA-N
XLogP4.61
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 54.61
H-Bond Donors ≤ 52
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

N-(6-chloro-5-fluoroocta-1,3,5-trien-2-yl)-N'-(methyliminomethyl)ethanimidamide
CID 123176518
N'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide
CID 134187538
N'-[(3E,5Z)-7-fluoro-2-methylhepta-1,3,5-trien-3-yl]-N-[(3E)-penta-1,3-dien-3-yl]butanimidamide
CID 139418781
(6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-propan-2-ylidenepyridin-2-amine
CID 156033214
N'-[(3Z)-2,4-difluorohexa-1,3,5-trien-3-yl]-N-[(3E)-2-methylpenta-1,3-dien-3-yl]ethanimidamide
CID 144199924
(6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine
CID 155584311
(E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide;ethane
CID 143338912
(6E)-6-[(E)-3-fluorobut-2-enylidene]-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-5-methylidenepyridin-2-amine;molecular hydrogen
CID 155584310
N-[(3Z)-5-methylhexa-3,5-dien-3-yl]-N'-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]ethanimidamide
CID 143995418

Frequently Asked Questions

What is the IUPAC name of (E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide?
The IUPAC name of (E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide (CID 143338913) is (E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide.
What is the SMILES notation for (E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide?
The canonical SMILES for (E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide is C=C(C)/C(F)=C\C(=C/CF)NC(/C=C(\C)Cl)=N/C(N)=C(C)C.
What is the InChIKey of (E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide?
The InChIKey is ARZZJTOBIRWIOW-YEFXBZOFSA-N. The full InChI is InChI=1S/C16H22ClF2N3/c1-10(2)14(19)9-13(6-7-18)21-15(8-12(5)17)22-16(20)11(3)4/h6,8-9H,1,7,20H2,2-5H3,(H,21,22)/b12-8+,13-6+,14-9+.
What are the key properties of (E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide?
(E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide has a molecular weight of 329.82 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide is sourced from PubChem (CID 143338913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).