3-chloro-5-fluoro-N'-(oxan-4-yloxy)-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane

C23H34ClFN4O2 — CID 145324139

IUPAC3-chloro-5-fluoro-N'-(oxan-4-yloxy)-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane
SMILESCC.CC/C=C/C=C1\NCCN1Cc1c(F)cc(/C(N)=N\OC2CCOCC2)cc1Cl
InChIInChI=1S/C21H28ClFN4O2.C2H6/c1-2-3-4-5-20-25-8-9-27(20)14-17-18(22)12-15(13-19(17)23)21(24)26-29-16-6-10-28-11-7-16;1-2/h3-5,12-13,16,25H,2,6-11,14H2,1H3,(H2,24,26);1-2H3/b4-3+,20-5+;
InChIKeyUGXHDXUFVZXBRC-OTNIAKCJSA-N
MW453.00 g/mol
LogP4.53
Rot. Bonds7

About 3-chloro-5-fluoro-N'-(oxan-4-yloxy)-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane

3-chloro-5-fluoro-N'-(oxan-4-yloxy)-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane (PubChem CID 145324139) has the molecular formula C23H34ClFN4O2 and a molecular weight of 453.00 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N'-(oxan-4-yloxy)-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane.

Molecular Properties

Compound Name3-chloro-5-fluoro-N'-(oxan-4-yloxy)-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane
PubChem CID145324139
Molecular FormulaC23H34ClFN4O2
Molecular Weight453.00 g/mol
Exact Mass452.24
IUPAC Name3-chloro-5-fluoro-N'-(oxan-4-yloxy)-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane
SMILESCC.CC/C=C/C=C1\NCCN1Cc1c(F)cc(/C(N)=N\OC2CCOCC2)cc1Cl
InChIInChI=1S/C21H28ClFN4O2.C2H6/c1-2-3-4-5-20-25-8-9-27(20)14-17-18(22)12-15(13-19(17)23)21(24)26-29-16-6-10-28-11-7-16;1-2/h3-5,12-13,16,25H,2,6-11,14H2,1H3,(H2,24,26);1-2H3/b4-3+,20-5+;
InChIKeyUGXHDXUFVZXBRC-OTNIAKCJSA-N
XLogP4.53
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.00
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N'-(oxan-4-yloxy)-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane?
The IUPAC name of 3-chloro-5-fluoro-N'-(oxan-4-yloxy)-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane (CID 145324139) is 3-chloro-5-fluoro-N'-(oxan-4-yloxy)-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane.
What is the SMILES notation for 3-chloro-5-fluoro-N'-(oxan-4-yloxy)-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane?
The canonical SMILES for 3-chloro-5-fluoro-N'-(oxan-4-yloxy)-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane is CC.CC/C=C/C=C1\NCCN1Cc1c(F)cc(/C(N)=N\OC2CCOCC2)cc1Cl.
What is the InChIKey of 3-chloro-5-fluoro-N'-(oxan-4-yloxy)-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane?
The InChIKey is UGXHDXUFVZXBRC-OTNIAKCJSA-N. The full InChI is InChI=1S/C21H28ClFN4O2.C2H6/c1-2-3-4-5-20-25-8-9-27(20)14-17-18(22)12-15(13-19(17)23)21(24)26-29-16-6-10-28-11-7-16;1-2/h3-5,12-13,16,25H,2,6-11,14H2,1H3,(H2,24,26);1-2H3/b4-3+,20-5+;.
What are the key properties of 3-chloro-5-fluoro-N'-(oxan-4-yloxy)-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane?
3-chloro-5-fluoro-N'-(oxan-4-yloxy)-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane has a molecular weight of 453.00 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N'-(oxan-4-yloxy)-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane is sourced from PubChem (CID 145324139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).