1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine

C18H31N3O2 — CID 109410841

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCCC(C)C)NCC(CO)c1ccccc1
InChIInChI=1S/C18H31N3O2/c1-15(2)9-11-23-12-10-20-18(19-3)21-13-17(14-22)16-7-5-4-6-8-16/h4-8,15,17,22H,9-14H2,1-3H3,(H2,19,20,21)
InChIKeyJFUYGAVFCMHPPX-UHFFFAOYSA-N
MW321.46 g/mol
LogP1.99
Rot. Bonds10

About 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine (PubChem CID 109410841) has the molecular formula C18H31N3O2 and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
PubChem CID109410841
Molecular FormulaC18H31N3O2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESC/N=C(\NCCOCCC(C)C)NCC(CO)c1ccccc1
InChIInChI=1S/C18H31N3O2/c1-15(2)9-11-23-12-10-20-18(19-3)21-13-17(14-22)16-7-5-4-6-8-16/h4-8,15,17,22H,9-14H2,1-3H3,(H2,19,20,21)
InChIKeyJFUYGAVFCMHPPX-UHFFFAOYSA-N
XLogP1.99
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methylpropoxy)ethyl]guanidine
CID 109408697
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950157
1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 109410123
1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409736
1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 109410122
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 109408775
1-[2-(2-chlorophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410766
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
1-[2-(3-bromophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410043
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971947
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
1-(2-ethylsulfonylethyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109407705

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine (CID 109410841) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine is C/N=C(\NCCOCCC(C)C)NCC(CO)c1ccccc1.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
The InChIKey is JFUYGAVFCMHPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-15(2)9-11-23-12-10-20-18(19-3)21-13-17(14-22)16-7-5-4-6-8-16/h4-8,15,17,22H,9-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine has a molecular weight of 321.46 g/mol, XLogP of 1.99, 10 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-(3-methylbutoxy)ethyl]guanidine is sourced from PubChem (CID 109410841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).