(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

C20H34ClF2N3 — CID 143338912

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;ethane
SMILESC=C(C)/C(F)=C\C(=C/CF)NC(/C=C(\C)Cl)=N/C(N)=C(C)C.CC.CC
InChIInChI=1S/C16H22ClF2N3.2C2H6/c1-10(2)14(19)9-13(6-7-18)21-15(8-12(5)17)22-16(20)11(3)4;2*1-2/h6,8-9H,1,7,20H2,2-5H3,(H,21,22);2*1-2H3/b12-8+,13-6+,14-9+;;
InChIKeySEHKAZWFLVYJPA-SZNCJKSHSA-N
MW389.96 g/mol
LogP6.66
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;ethane

(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 (PubChem CID 143338912) has the molecular formula C20H34ClF2N3 and a molecular weight of 389.96 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;ethane.

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;ethane
PubChem CID143338912
Molecular FormulaC20H34ClF2N3
Molecular Weight389.96 g/mol
Exact Mass389.24
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;ethane
SMILESC=C(C)/C(F)=C\C(=C/CF)NC(/C=C(\C)Cl)=N/C(N)=C(C)C.CC.CC
InChIInChI=1S/C16H22ClF2N3.2C2H6/c1-10(2)14(19)9-13(6-7-18)21-15(8-12(5)17)22-16(20)11(3)4;2*1-2/h6,8-9H,1,7,20H2,2-5H3,(H,21,22);2*1-2H3/b12-8+,13-6+,14-9+;;
InChIKeySEHKAZWFLVYJPA-SZNCJKSHSA-N
XLogP6.66
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.96
LogP ≤ 56.66
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'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
ethane;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 143995417
(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

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;ethane?
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;ethane (CID 143338912) 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;ethane.
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;ethane?
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;ethane is C=C(C)/C(F)=C\C(=C/CF)NC(/C=C(\C)Cl)=N/C(N)=C(C)C.CC.CC.
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;ethane?
The InChIKey is SEHKAZWFLVYJPA-SZNCJKSHSA-N. The full InChI is InChI=1S/C16H22ClF2N3.2C2H6/c1-10(2)14(19)9-13(6-7-18)21-15(8-12(5)17)22-16(20)11(3)4;2*1-2/h6,8-9H,1,7,20H2,2-5H3,(H,21,22);2*1-2H3/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;ethane?
(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 has a molecular weight of 389.96 g/mol, XLogP of 6.66, 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;ethane is sourced from PubChem (CID 143338912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).