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

C20H35N5 — CID 111245065

IUPAC2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)cc1)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C20H35N5/c1-16(2)19(25-12-10-24(5)11-13-25)15-23-20(21-4)22-14-18-8-6-17(3)7-9-18/h6-9,16,19H,10-15H2,1-5H3,(H2,21,22,23)
InChIKeyVVCNBEXIOOCWQM-UHFFFAOYSA-N
MW345.54 g/mol
LogP1.93
Rot. Bonds6

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

2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine (PubChem CID 111245065) has the molecular formula C20H35N5 and a molecular weight of 345.54 g/mol. Its IUPAC name is 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine
PubChem CID111245065
Molecular FormulaC20H35N5
Molecular Weight345.54 g/mol
Exact Mass345.29
IUPAC Name2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)cc1)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C20H35N5/c1-16(2)19(25-12-10-24(5)11-13-25)15-23-20(21-4)22-14-18-8-6-17(3)7-9-18/h6-9,16,19H,10-15H2,1-5H3,(H2,21,22,23)
InChIKeyVVCNBEXIOOCWQM-UHFFFAOYSA-N
XLogP1.93
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.54
LogP ≤ 51.93
H-Bond Donors ≤ 52
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

2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414125
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111937438
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111131390
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111131389
1-(2-ethylbutyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111891371
4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111937436
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930943
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686083
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111881457
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704681
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109408695
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677564

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine (CID 111245065) is 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine is C/N=C(\NCc1ccc(C)cc1)NCC(C(C)C)N1CCN(C)CC1.
What is the InChIKey of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine?
The InChIKey is VVCNBEXIOOCWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5/c1-16(2)19(25-12-10-24(5)11-13-25)15-23-20(21-4)22-14-18-8-6-17(3)7-9-18/h6-9,16,19H,10-15H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine?
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine has a molecular weight of 345.54 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111245065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).