2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine

C20H27N3O3 — CID 111082503

IUPAC2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCc1cccc(OCC(O)C/N=C(\N)Nc2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C20H27N3O3/c1-14(2)26-18-9-7-16(8-10-18)23-20(21)22-12-17(24)13-25-19-6-4-5-15(3)11-19/h4-11,14,17,24H,12-13H2,1-3H3,(H3,21,22,23)
InChIKeyHPPXRIRMURWLQD-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.95
Rot. Bonds8

About 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine

2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111082503) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111082503
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCc1cccc(OCC(O)C/N=C(\N)Nc2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C20H27N3O3/c1-14(2)26-18-9-7-16(8-10-18)23-20(21)22-12-17(24)13-25-19-6-4-5-15(3)11-19/h4-11,14,17,24H,12-13H2,1-3H3,(H3,21,22,23)
InChIKeyHPPXRIRMURWLQD-UHFFFAOYSA-N
XLogP2.95
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.95
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-(3,4-dimethylphenyl)-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine
CID 111082467
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111082493
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111082492
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine
CID 111599592
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111082490
2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111061464
2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine
CID 111082519
2-(2-hydroxy-3-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111058019
2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111097334
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 136921177
2-[2-(3-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide
CID 111465350
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111082460

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine (CID 111082503) is 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine is Cc1cccc(OCC(O)C/N=C(\N)Nc2ccc(OC(C)C)cc2)c1.
What is the InChIKey of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is HPPXRIRMURWLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14(2)26-18-9-7-16(8-10-18)23-20(21)22-12-17(24)13-25-19-6-4-5-15(3)11-19/h4-11,14,17,24H,12-13H2,1-3H3,(H3,21,22,23).
What are the key properties of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine?
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 357.45 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111082503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).