methyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate

C21H31N3O3 — CID 134111503

IUPACmethyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(N/C(=N/C2CCCCC2C)NC2CCCC2)c1
InChIInChI=1S/C21H31N3O3/c1-14-7-3-6-10-17(14)23-21(22-16-8-4-5-9-16)24-18-13-15(20(26)27-2)11-12-19(18)25/h11-14,16-17,25H,3-10H2,1-2H3,(H2,22,23,24)
InChIKeyUIJGTKYPWBXSOF-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.06
Rot. Bonds4

About methyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate

methyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate (PubChem CID 134111503) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is methyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate
PubChem CID134111503
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Namemethyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(N/C(=N/C2CCCCC2C)NC2CCCC2)c1
InChIInChI=1S/C21H31N3O3/c1-14-7-3-6-10-17(14)23-21(22-16-8-4-5-9-16)24-18-13-15(20(26)27-2)11-12-19(18)25/h11-14,16-17,25H,3-10H2,1-2H3,(H2,22,23,24)
InChIKeyUIJGTKYPWBXSOF-UHFFFAOYSA-N
XLogP4.06
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate with MolForge

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Related Compounds

methyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate
CID 134111443
methyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate
CID 134111433
methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate
CID 134111510
methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate
CID 108783587
1-(2-hydroxyphenyl)-2-(2-methylcyclohexyl)-3-propan-2-ylguanidine
CID 134099367
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942636
methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate
CID 8659762
methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate
CID 66521938
N-cyclopropyl-N'-(2-hydroxy-5-methylphenyl)oxamide
CID 108522760
methyl 4-amino-3-[(2-methylcyclohexyl)amino]benzoate
CID 82784954
methyl 3-(ethoxycarbonylamino)-4-hydroxybenzoate
CID 139715315

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate?
The IUPAC name of methyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate (CID 134111503) is methyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate is COC(=O)c1ccc(O)c(N/C(=N/C2CCCCC2C)NC2CCCC2)c1.
What is the InChIKey of methyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate?
The InChIKey is UIJGTKYPWBXSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-14-7-3-6-10-17(14)23-21(22-16-8-4-5-9-16)24-18-13-15(20(26)27-2)11-12-19(18)25/h11-14,16-17,25H,3-10H2,1-2H3,(H2,22,23,24).
What are the key properties of methyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate?
methyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate has a molecular weight of 373.50 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate is sourced from PubChem (CID 134111503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).