1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine

C20H34ClN5 — CID 111305303

IUPAC1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C20H34ClN5/c1-5-22-20(24(4)16-18-8-7-9-19(21)14-18)23-15-17(3)26-12-10-25(6-2)11-13-26/h7-9,14,17H,5-6,10-13,15-16H2,1-4H3,(H,22,23)
InChIKeyKPHIBIUHMILXBV-UHFFFAOYSA-N
MW379.98 g/mol
LogP2.76
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine

1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine (PubChem CID 111305303) has the molecular formula C20H34ClN5 and a molecular weight of 379.98 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine
PubChem CID111305303
Molecular FormulaC20H34ClN5
Molecular Weight379.98 g/mol
Exact Mass379.25
IUPAC Name1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C20H34ClN5/c1-5-22-20(24(4)16-18-8-7-9-19(21)14-18)23-15-17(3)26-12-10-25(6-2)11-13-26/h7-9,14,17H,5-6,10-13,15-16H2,1-4H3,(H,22,23)
InChIKeyKPHIBIUHMILXBV-UHFFFAOYSA-N
XLogP2.76
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.98
LogP ≤ 52.76
H-Bond Donors ≤ 51
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-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111305903
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111285018
3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111306749
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111286179
3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281328
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111286130
3-ethyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111298857
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111305899
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-enylguanidine
CID 111305215
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111294188
2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305994
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111305787

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine (CID 111305303) is 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine is CCN/C(=N\CC(C)N1CCN(CC)CC1)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine?
The InChIKey is KPHIBIUHMILXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClN5/c1-5-22-20(24(4)16-18-8-7-9-19(21)14-18)23-15-17(3)26-12-10-25(6-2)11-13-26/h7-9,14,17H,5-6,10-13,15-16H2,1-4H3,(H,22,23).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine?
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine has a molecular weight of 379.98 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine is sourced from PubChem (CID 111305303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).