1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-(oxolan-2-ylmethyl)guanidine

C25H33N3O2 — CID 134111473

IUPAC1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-(oxolan-2-ylmethyl)guanidine
SMILESCC1CCCCC1N/C(=N\CC1CCCO1)Nc1cc(-c2ccccc2)ccc1O
InChIInChI=1S/C25H33N3O2/c1-18-8-5-6-12-22(18)27-25(26-17-21-11-7-15-30-21)28-23-16-20(13-14-24(23)29)19-9-3-2-4-10-19/h2-4,9-10,13-14,16,18,21-22,29H,5-8,11-12,15,17H2,1H3,(H2,26,27,28)
InChIKeyFIMFCNCUNAUKER-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.17
Rot. Bonds5

About 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-(oxolan-2-ylmethyl)guanidine

1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 134111473) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-(oxolan-2-ylmethyl)guanidine
PubChem CID134111473
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-(oxolan-2-ylmethyl)guanidine
SMILESCC1CCCCC1N/C(=N\CC1CCCO1)Nc1cc(-c2ccccc2)ccc1O
InChIInChI=1S/C25H33N3O2/c1-18-8-5-6-12-22(18)27-25(26-17-21-11-7-15-30-21)28-23-16-20(13-14-24(23)29)19-9-3-2-4-10-19/h2-4,9-10,13-14,16,18,21-22,29H,5-8,11-12,15,17H2,1H3,(H2,26,27,28)
InChIKeyFIMFCNCUNAUKER-UHFFFAOYSA-N
XLogP5.17
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(2-hydroxyphenyl)-3-(2-methylcyclohexyl)-2-(oxolan-2-ylmethyl)guanidine
CID 134099454
1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 134111480
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
2-(2,2-dimethylpropyl)-1-(5-fluoro-2-hydroxyphenyl)-3-(2-methylcyclohexyl)guanidine
CID 134099594
1-(5-fluoro-2-hydroxyphenyl)-3-(2-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine
CID 134099585
methyl 4-hydroxy-3-[[N'-[2-(4-hydroxyphenyl)ethyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]benzoate
CID 134111510
2-(cyclohexylmethyl)-1-(3-hydroxyphenyl)-3-(2-methylcyclohexyl)guanidine
CID 134121687
N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide
CID 50820105
N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090082
N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089664
N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090436

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-(oxolan-2-ylmethyl)guanidine (CID 134111473) is 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-(oxolan-2-ylmethyl)guanidine is CC1CCCCC1N/C(=N\CC1CCCO1)Nc1cc(-c2ccccc2)ccc1O.
What is the InChIKey of 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is FIMFCNCUNAUKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-18-8-5-6-12-22(18)27-25(26-17-21-11-7-15-30-21)28-23-16-20(13-14-24(23)29)19-9-3-2-4-10-19/h2-4,9-10,13-14,16,18,21-22,29H,5-8,11-12,15,17H2,1H3,(H2,26,27,28).
What are the key properties of 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-(oxolan-2-ylmethyl)guanidine?
1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 407.56 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-phenylphenyl)-3-(2-methylcyclohexyl)-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 134111473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).