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

C20H34ClN5 — CID 111174641

IUPAC2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C20H34ClN5/c1-5-22-20(23-14-17-8-6-7-9-18(17)21)24-15-19(16(2)3)26-12-10-25(4)11-13-26/h6-9,16,19H,5,10-15H2,1-4H3,(H2,22,23,24)
InChIKeyADNCSNGUUVYDDX-UHFFFAOYSA-N
MW379.98 g/mol
LogP2.67
Rot. Bonds7

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

2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (PubChem CID 111174641) has the molecular formula C20H34ClN5 and a molecular weight of 379.98 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
PubChem CID111174641
Molecular FormulaC20H34ClN5
Molecular Weight379.98 g/mol
Exact Mass379.25
IUPAC Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C20H34ClN5/c1-5-22-20(23-14-17-8-6-7-9-18(17)21)24-15-19(16(2)3)26-12-10-25(4)11-13-26/h6-9,16,19H,5,10-15H2,1-4H3,(H2,22,23,24)
InChIKeyADNCSNGUUVYDDX-UHFFFAOYSA-N
XLogP2.67
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.98
LogP ≤ 52.67
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

1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847756
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111182465
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899438
1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111849615
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111266157
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111175681
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111853590
2-[(2-chlorophenyl)methyl]-1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111174848
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375532
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931874
2-benzyl-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110954776

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine (CID 111174641) is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is CCN/C(=N\Cc1ccccc1Cl)NCC(C(C)C)N1CCN(C)CC1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
The InChIKey is ADNCSNGUUVYDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN5/c1-5-22-20(23-14-17-8-6-7-9-18(17)21)24-15-19(16(2)3)26-12-10-25(4)11-13-26/h6-9,16,19H,5,10-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine?
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine has a molecular weight of 379.98 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111174641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).