methyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate

C18H27N3O3 — CID 134111433

IUPACmethyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(N/C(=N/C2CCCCC2)NC(C)C)c1
InChIInChI=1S/C18H27N3O3/c1-12(2)19-18(20-14-7-5-4-6-8-14)21-15-11-13(17(23)24-3)9-10-16(15)22/h9-12,14,22H,4-8H2,1-3H3,(H2,19,20,21)
InChIKeyVYXJICMYPHWTNI-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.28
Rot. Bonds4

About methyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate

methyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate (PubChem CID 134111433) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate
PubChem CID134111433
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namemethyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(N/C(=N/C2CCCCC2)NC(C)C)c1
InChIInChI=1S/C18H27N3O3/c1-12(2)19-18(20-14-7-5-4-6-8-14)21-15-11-13(17(23)24-3)9-10-16(15)22/h9-12,14,22H,4-8H2,1-3H3,(H2,19,20,21)
InChIKeyVYXJICMYPHWTNI-UHFFFAOYSA-N
XLogP3.28
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.28
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'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate with MolForge

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Related Compounds

methyl 3-[[N-cyclopentyl-N'-(2-methylcyclohexyl)carbamimidoyl]amino]-4-hydroxybenzoate
CID 134111503
methyl 3-[[N-cyclohexyl-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]amino]-4-hydroxybenzoate
CID 134111443
methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate
CID 134111510
methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate
CID 66521938
methyl 3-(ethoxycarbonylamino)-4-hydroxybenzoate
CID 139715315
methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
CID 47173546
methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate
CID 43784631
methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate
CID 108783587
methyl 3-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]-4-fluorobenzoate
CID 75439115
methyl 3-[[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]carbamoylamino]-4-fluorobenzoate
CID 97332421
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
methyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate
CID 10409601

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate?
The IUPAC name of methyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate (CID 134111433) is methyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate is COC(=O)c1ccc(O)c(N/C(=N/C2CCCCC2)NC(C)C)c1.
What is the InChIKey of methyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate?
The InChIKey is VYXJICMYPHWTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12(2)19-18(20-14-7-5-4-6-8-14)21-15-11-13(17(23)24-3)9-10-16(15)22/h9-12,14,22H,4-8H2,1-3H3,(H2,19,20,21).
What are the key properties of methyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate?
methyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate has a molecular weight of 333.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(N'-cyclohexyl-N-propan-2-ylcarbamimidoyl)amino]-4-hydroxybenzoate is sourced from PubChem (CID 134111433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).