1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine

C21H37N5O — CID 109408695

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESC/N=C(\NCC(CO)c1ccccc1)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C21H37N5O/c1-17(2)20(26-12-10-25(4)11-13-26)15-24-21(22-3)23-14-19(16-27)18-8-6-5-7-9-18/h5-9,17,19-20,27H,10-16H2,1-4H3,(H2,22,23,24)
InChIKeySVZRDOLTRKBNMX-UHFFFAOYSA-N
MW375.56 g/mol
LogP1.20
Rot. Bonds8

About 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 109408695) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID109408695
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESC/N=C(\NCC(CO)c1ccccc1)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C21H37N5O/c1-17(2)20(26-12-10-25(4)11-13-26)15-24-21(22-3)23-14-19(16-27)18-8-6-5-7-9-18/h5-9,17,19-20,27H,10-16H2,1-4H3,(H2,22,23,24)
InChIKeySVZRDOLTRKBNMX-UHFFFAOYSA-N
XLogP1.20
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 51.20
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

2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677564
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403823
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343334
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111854649
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704681
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111245065
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342370
1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111891371
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 109410792
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 109409300
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111396532
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111881457

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (CID 109408695) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is C/N=C(\NCC(CO)c1ccccc1)NCC(C(C)C)N1CCN(C)CC1.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is SVZRDOLTRKBNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-17(2)20(26-12-10-25(4)11-13-26)15-24-21(22-3)23-14-19(16-27)18-8-6-5-7-9-18/h5-9,17,19-20,27H,10-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 375.56 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 109408695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).