2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

C21H35ClIN5 — CID 111640085

IUPAC2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C21H34ClN5.HI/c1-4-23-20(24-15-17(2)27-12-10-26(3)11-13-27)25-16-21(8-9-21)18-6-5-7-19(22)14-18;/h5-7,14,17H,4,8-13,15-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyPYBWFVWTSGYQRF-UHFFFAOYSA-N
MW519.90 g/mol
LogP3.18
Rot. Bonds7

About 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111640085) has the molecular formula C21H35ClIN5 and a molecular weight of 519.90 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111640085
Molecular FormulaC21H35ClIN5
Molecular Weight519.90 g/mol
Exact Mass519.16
IUPAC Name2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C21H34ClN5.HI/c1-4-23-20(24-15-17(2)27-12-10-26(3)11-13-27)25-16-21(8-9-21)18-6-5-7-19(22)14-18;/h5-7,14,17H,4,8-13,15-16H2,1-3H3,(H2,23,24,25);1H
InChIKeyPYBWFVWTSGYQRF-UHFFFAOYSA-N
XLogP3.18
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.90
LogP ≤ 53.18
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111640221
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111771965
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179536
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111640512
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111640505
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111774898
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111986702
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111640061
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine
CID 111639980
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111640065
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111640072
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021902

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111640085) is 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NCC(C)N1CCN(C)CC1.I.
What is the InChIKey of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is PYBWFVWTSGYQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5.HI/c1-4-23-20(24-15-17(2)27-12-10-26(3)11-13-27)25-16-21(8-9-21)18-6-5-7-19(22)14-18;/h5-7,14,17H,4,8-13,15-16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 519.90 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111640085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).