methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate

C24H31N3O4 — CID 134111510

IUPACmethyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate
SMILESCOC(=O)c1ccc(O)c(N/C(=N/CCc2ccc(O)cc2)NC2CCCCC2C)c1
InChIInChI=1S/C24H31N3O4/c1-16-5-3-4-6-20(16)26-24(25-14-13-17-7-10-19(28)11-8-17)27-21-15-18(23(30)31-2)9-12-22(21)29/h7-12,15-16,20,28-29H,3-6,13-14H2,1-2H3,(H2,25,26,27)
InChIKeyWKLUXPYOLCFLNC-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.06
Rot. Bonds6

About methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate

methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate (PubChem CID 134111510) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate
PubChem CID134111510
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Namemethyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate
SMILESCOC(=O)c1ccc(O)c(N/C(=N/CCc2ccc(O)cc2)NC2CCCCC2C)c1
InChIInChI=1S/C24H31N3O4/c1-16-5-3-4-6-20(16)26-24(25-14-13-17-7-10-19(28)11-8-17)27-21-15-18(23(30)31-2)9-12-22(21)29/h7-12,15-16,20,28-29H,3-6,13-14H2,1-2H3,(H2,25,26,27)
InChIKeyWKLUXPYOLCFLNC-UHFFFAOYSA-N
XLogP4.06
TPSA103.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate
CID 134111443
methyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate
CID 134111503
1-(5-fluoro-2-hydroxyphenyl)-2-(2-hydroxyethyl)-3-(2-methylcyclohexyl)guanidine
CID 134099583
1-(2-hydroxyphenyl)-2-(2-methoxyethyl)-3-(2-methylcyclohexyl)guanidine
CID 134099452
methyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate
CID 134111433
1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine
CID 134091863
methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate
CID 8659762
2-(2,2-dimethylpropyl)-1-(5-fluoro-2-hydroxyphenyl)-3-(2-methylcyclohexyl)guanidine
CID 134099594
1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-(oxolan-2-ylmethyl)guanidine
CID 134111473
1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 134111480
methyl 4-amino-3-[(2-methylcyclohexyl)amino]benzoate
CID 82784954
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133536

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate?
The IUPAC name of methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate (CID 134111510) is methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate.
What is the SMILES notation for methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate?
The canonical SMILES for methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate is COC(=O)c1ccc(O)c(N/C(=N/CCc2ccc(O)cc2)NC2CCCCC2C)c1.
What is the InChIKey of methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate?
The InChIKey is WKLUXPYOLCFLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-16-5-3-4-6-20(16)26-24(25-14-13-17-7-10-19(28)11-8-17)27-21-15-18(23(30)31-2)9-12-22(21)29/h7-12,15-16,20,28-29H,3-6,13-14H2,1-2H3,(H2,25,26,27).
What are the key properties of methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate?
methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate has a molecular weight of 425.53 g/mol, XLogP of 4.06, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate is sourced from PubChem (CID 134111510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).