methyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate

C23H29N3O4 — CID 134111443

IUPACmethyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(N/C(=N/CCc2ccc(O)cc2)NC2CCCCC2)c1
InChIInChI=1S/C23H29N3O4/c1-30-22(29)17-9-12-21(28)20(15-17)26-23(25-18-5-3-2-4-6-18)24-14-13-16-7-10-19(27)11-8-16/h7-12,15,18,27-28H,2-6,13-14H2,1H3,(H2,24,25,26)
InChIKeyDWHFMCDZGCCDTB-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.82
Rot. Bonds6

About methyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate

methyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate (PubChem CID 134111443) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate
PubChem CID134111443
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Namemethyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(N/C(=N/CCc2ccc(O)cc2)NC2CCCCC2)c1
InChIInChI=1S/C23H29N3O4/c1-30-22(29)17-9-12-21(28)20(15-17)26-23(25-18-5-3-2-4-6-18)24-14-13-16-7-10-19(27)11-8-16/h7-12,15,18,27-28H,2-6,13-14H2,1H3,(H2,24,25,26)
InChIKeyDWHFMCDZGCCDTB-UHFFFAOYSA-N
XLogP3.82
TPSA103.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.82
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'}

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Related Compounds

methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate
CID 134111510
methyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate
CID 134111503
methyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate
CID 134111433
1-(5-tert-butyl-2-hydroxyphenyl)-3-cycloheptyl-2-(2-methoxyethyl)guanidine
CID 134091720
methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate
CID 110958927
methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide
CID 111190193
methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate
CID 108783587
1-(3-acetylphenyl)-3-[(1S,2S)-2-aminocyclohexyl]-2-[2-(4-hydroxyphenyl)ethyl]guanidine
CID 134091863
methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942636
1-cycloheptyl-2-(3-ethoxypropyl)-3-(2-hydroxyphenyl)guanidine
CID 134091630
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
methyl 4-[[[(cyclopentylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111841345

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate?
The IUPAC name of methyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate (CID 134111443) is methyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate is COC(=O)c1ccc(O)c(N/C(=N/CCc2ccc(O)cc2)NC2CCCCC2)c1.
What is the InChIKey of methyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate?
The InChIKey is DWHFMCDZGCCDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-30-22(29)17-9-12-21(28)20(15-17)26-23(25-18-5-3-2-4-6-18)24-14-13-16-7-10-19(27)11-8-16/h7-12,15,18,27-28H,2-6,13-14H2,1H3,(H2,24,25,26).
What are the key properties of methyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate?
methyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate has a molecular weight of 411.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate is sourced from PubChem (CID 134111443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).