1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine

C22H29N3O2 — CID 109408633

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
SMILESC/N=C(\NCC(CO)c1ccccc1)NCC1CCOC1c1ccccc1
InChIInChI=1S/C22H29N3O2/c1-23-22(25-15-20(16-26)17-8-4-2-5-9-17)24-14-19-12-13-27-21(19)18-10-6-3-7-11-18/h2-11,19-21,26H,12-16H2,1H3,(H2,23,24,25)
InChIKeyWPSNNAURWHIZML-UHFFFAOYSA-N
MW367.49 g/mol
LogP2.71
Rot. Bonds7

About 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine (PubChem CID 109408633) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
PubChem CID109408633
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
SMILESC/N=C(\NCC(CO)c1ccccc1)NCC1CCOC1c1ccccc1
InChIInChI=1S/C22H29N3O2/c1-23-22(25-15-20(16-26)17-8-4-2-5-9-17)24-14-19-12-13-27-21(19)18-10-6-3-7-11-18/h2-11,19-21,26H,12-16H2,1H3,(H2,23,24,25)
InChIKeyWPSNNAURWHIZML-UHFFFAOYSA-N
XLogP2.71
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 109410468
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109408309
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620849
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620959
2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110979391
1-heptan-2-yl-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111793267
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109410023
1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110967240
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410532
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620894
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620800
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111930632

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine (CID 109408633) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine is C/N=C(\NCC(CO)c1ccccc1)NCC1CCOC1c1ccccc1.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
The InChIKey is WPSNNAURWHIZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-23-22(25-15-20(16-26)17-8-4-2-5-9-17)24-14-19-12-13-27-21(19)18-10-6-3-7-11-18/h2-11,19-21,26H,12-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine has a molecular weight of 367.49 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine is sourced from PubChem (CID 109408633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).