1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine

C19H33N5 — CID 111059029

IUPAC1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCC(C)CCN/C(N)=N/CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H33N5/c1-17(2)9-11-22-19(20)21-10-6-12-23-13-15-24(16-14-23)18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3,(H3,20,21,22)
InChIKeyQCFVNQCRDPUERJ-UHFFFAOYSA-N
MW331.51 g/mol
LogP2.15
Rot. Bonds8

About 1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine

1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111059029) has the molecular formula C19H33N5 and a molecular weight of 331.51 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111059029
Molecular FormulaC19H33N5
Molecular Weight331.51 g/mol
Exact Mass331.27
IUPAC Name1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCC(C)CCN/C(N)=N/CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H33N5/c1-17(2)9-11-22-19(20)21-10-6-12-23-13-15-24(16-14-23)18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3,(H3,20,21,22)
InChIKeyQCFVNQCRDPUERJ-UHFFFAOYSA-N
XLogP2.15
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 52.15
H-Bond Donors ≤ 52
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-(2-phenylethyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111059039
2-methyl-1-(3-methylbutyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110977848
2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111061937
2-[4-(4-phenylpiperazin-1-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111061951
2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111057067
1-(3-methylbutyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111083503
1-(4-methylpentyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111054905
1-(3-morpholin-4-ylpropyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111061757
1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061935
1-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111059649
1-cyclohexyl-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111059033
N-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 109002098

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine (CID 111059029) is 1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine is CC(C)CCN/C(N)=N/CCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is QCFVNQCRDPUERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5/c1-17(2)9-11-22-19(20)21-10-6-12-23-13-15-24(16-14-23)18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3,(H3,20,21,22).
What are the key properties of 1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 331.51 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111059029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).