1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine

C17H29N5 — CID 111060169

IUPAC1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCc1ccc(N/C(N)=N/CCCCN2CCN(C)CC2)cc1
InChIInChI=1S/C17H29N5/c1-15-5-7-16(8-6-15)20-17(18)19-9-3-4-10-22-13-11-21(2)12-14-22/h5-8H,3-4,9-14H2,1-2H3,(H3,18,19,20)
InChIKeyREVRGAPOHFPSLL-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.75
Rot. Bonds6

About 1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine

1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 111060169) has the molecular formula C17H29N5 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID111060169
Molecular FormulaC17H29N5
Molecular Weight303.45 g/mol
Exact Mass303.24
IUPAC Name1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCc1ccc(N/C(N)=N/CCCCN2CCN(C)CC2)cc1
InChIInChI=1S/C17H29N5/c1-15-5-7-16(8-6-15)20-17(18)19-9-3-4-10-22-13-11-21(2)12-14-22/h5-8H,3-4,9-14H2,1-2H3,(H3,18,19,20)
InChIKeyREVRGAPOHFPSLL-UHFFFAOYSA-N
XLogP1.75
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.75
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-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061935
2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylphenyl)guanidine
CID 111057526
1-phenyl-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110915897
1-(3,5-dimethylphenyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059744
2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111060405
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-(4-methylphenyl)guanidine
CID 111811838
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine
CID 111810676
1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091659
1-(3-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061905
1-(3-methylphenyl)-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111059830
2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine
CID 111084897

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine (CID 111060169) is 1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine is Cc1ccc(N/C(N)=N/CCCCN2CCN(C)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is REVRGAPOHFPSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5/c1-15-5-7-16(8-6-15)20-17(18)19-9-3-4-10-22-13-11-21(2)12-14-22/h5-8H,3-4,9-14H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine?
1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 303.45 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111060169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).