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

C22H30ClFN4O — CID 145324334

IUPAC3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide
SMILESCC/C=C/C=C1\NCCN1Cc1c(F)cc(/C(N)=N\OC2CCCCC2)cc1Cl
InChIInChI=1S/C22H30ClFN4O/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/h3,5,10,13-14,17,26H,2,4,6-9,11-12,15H2,1H3,(H2,25,27)/b5-3+,21-10+
InChIKeyOCKXOGYMBMMEMJ-XBRNINPASA-N
MW420.96 g/mol
LogP4.66
Rot. Bonds7

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

3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 145324334) has the molecular formula C22H30ClFN4O and a molecular weight of 420.96 g/mol. Its IUPAC name is 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID145324334
Molecular FormulaC22H30ClFN4O
Molecular Weight420.96 g/mol
Exact Mass420.21
IUPAC Name3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide
SMILESCC/C=C/C=C1\NCCN1Cc1c(F)cc(/C(N)=N\OC2CCCCC2)cc1Cl
InChIInChI=1S/C22H30ClFN4O/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/h3,5,10,13-14,17,26H,2,4,6-9,11-12,15H2,1H3,(H2,25,27)/b5-3+,21-10+
InChIKeyOCKXOGYMBMMEMJ-XBRNINPASA-N
XLogP4.66
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.66
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide (CID 145324334) is 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide is 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?
The InChIKey is OCKXOGYMBMMEMJ-XBRNINPASA-N. The full InChI is InChI=1S/C22H30ClFN4O/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/h3,5,10,13-14,17,26H,2,4,6-9,11-12,15H2,1H3,(H2,25,27)/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?
3-chloro-N'-cyclohexyloxy-5-fluoro-4-[[(2E)-2-[(E)-pent-2-enylidene]imidazolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 420.96 g/mol, XLogP of 4.66, 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 is sourced from PubChem (CID 145324334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).