1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine

C24H33N3O3 — CID 109410077

IUPAC1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESC/N=C(/NCc1ccc(OC2CCCC2)c(OC)c1)NCC(CO)c1ccccc1
InChIInChI=1S/C24H33N3O3/c1-25-24(27-16-20(17-28)19-8-4-3-5-9-19)26-15-18-12-13-22(23(14-18)29-2)30-21-10-6-7-11-21/h3-5,8-9,12-14,20-21,28H,6-7,10-11,15-17H2,1-2H3,(H2,25,26,27)
InChIKeyWRYNNPMODFFBOQ-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.46
Rot. Bonds9

About 1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine

1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (PubChem CID 109410077) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
PubChem CID109410077
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
SMILESC/N=C(/NCc1ccc(OC2CCCC2)c(OC)c1)NCC(CO)c1ccccc1
InChIInChI=1S/C24H33N3O3/c1-25-24(27-16-20(17-28)19-8-4-3-5-9-19)26-15-18-12-13-22(23(14-18)29-2)30-21-10-6-7-11-21/h3-5,8-9,12-14,20-21,28H,6-7,10-11,15-17H2,1-2H3,(H2,25,26,27)
InChIKeyWRYNNPMODFFBOQ-UHFFFAOYSA-N
XLogP3.46
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111625982
1-[(2-cyclobutyloxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111625981
1-cyclopentyl-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 110992277
1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110982611
1-[(2-cyclobutyloxyphenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111625818
1-cyclopentyl-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110992276
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201134
N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 109409269
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109410028
1-[2-(diethylamino)-2-phenylethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111010934
1-[(3-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409179
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 109410167

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The IUPAC name of 1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine (CID 109410077) is 1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is C/N=C(/NCc1ccc(OC2CCCC2)c(OC)c1)NCC(CO)c1ccccc1.
What is the InChIKey of 1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
The InChIKey is WRYNNPMODFFBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-25-24(27-16-20(17-28)19-8-4-3-5-9-19)26-15-18-12-13-22(23(14-18)29-2)30-21-10-6-7-11-21/h3-5,8-9,12-14,20-21,28H,6-7,10-11,15-17H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine?
1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine has a molecular weight of 411.55 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine is sourced from PubChem (CID 109410077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).