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

C24H36ClFN4O — CID 145324333

IUPAC3-chloro-N'-cyclohexyloxy-5-fluoro-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\OC2CCCCC2)cc1Cl
InChIInChI=1S/C22H30ClFN4O.C2H6/c1-2-3-5-10-21-26-11-12-28(21)15-18-19(23)13-16(14-20(18)24)22(25)27-29-17-8-6-4-7-9-17;1-2/h3,5,10,13-14,17,26H,2,4,6-9,11-12,15H2,1H3,(H2,25,27);1-2H3/b5-3+,21-10+;
InChIKeyFUYNEOBTJPBISG-XDGWYYOASA-N
MW451.03 g/mol
LogP5.69
Rot. Bonds7

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

3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane (PubChem CID 145324333) has the molecular formula C24H36ClFN4O and a molecular weight of 451.03 g/mol. Its IUPAC name is 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane.

Molecular Properties

Compound Name3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane
PubChem CID145324333
Molecular FormulaC24H36ClFN4O
Molecular Weight451.03 g/mol
Exact Mass450.26
IUPAC Name3-chloro-N'-cyclohexyloxy-5-fluoro-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\OC2CCCCC2)cc1Cl
InChIInChI=1S/C22H30ClFN4O.C2H6/c1-2-3-5-10-21-26-11-12-28(21)15-18-19(23)13-16(14-20(18)24)22(25)27-29-17-8-6-4-7-9-17;1-2/h3,5,10,13-14,17,26H,2,4,6-9,11-12,15H2,1H3,(H2,25,27);1-2H3/b5-3+,21-10+;
InChIKeyFUYNEOBTJPBISG-XDGWYYOASA-N
XLogP5.69
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.03
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane?
The IUPAC name of 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane (CID 145324333) is 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane.
What is the SMILES notation for 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane?
The canonical SMILES for 3-chloro-N'-cyclohexyloxy-5-fluoro-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\OC2CCCCC2)cc1Cl.
What is the InChIKey of 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane?
The InChIKey is FUYNEOBTJPBISG-XDGWYYOASA-N. The full InChI is InChI=1S/C22H30ClFN4O.C2H6/c1-2-3-5-10-21-26-11-12-28(21)15-18-19(23)13-16(14-20(18)24)22(25)27-29-17-8-6-4-7-9-17;1-2/h3,5,10,13-14,17,26H,2,4,6-9,11-12,15H2,1H3,(H2,25,27);1-2H3/b5-3+,21-10+;.
What are the key properties of 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane?
3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane has a molecular weight of 451.03 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide;ethane is sourced from PubChem (CID 145324333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).