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

C19H33ClIN5 — CID 111882832

IUPAC1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCN(C)CC1)NCCc1ccccc1Cl.I
InChIInChI=1S/C19H32ClN5.HI/c1-21-19(23-11-9-17-7-3-4-8-18(17)20)22-10-5-6-12-25-15-13-24(2)14-16-25;/h3-4,7-8H,5-6,9-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyLZFZXYVGSZFRTO-UHFFFAOYSA-N
MW493.87 g/mol
LogP2.69
Rot. Bonds8

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

1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111882832) has the molecular formula C19H33ClIN5 and a molecular weight of 493.87 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
PubChem CID111882832
Molecular FormulaC19H33ClIN5
Molecular Weight493.87 g/mol
Exact Mass493.15
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCN(C)CC1)NCCc1ccccc1Cl.I
InChIInChI=1S/C19H32ClN5.HI/c1-21-19(23-11-9-17-7-3-4-8-18(17)20)22-10-5-6-12-25-15-13-24(2)14-16-25;/h3-4,7-8H,5-6,9-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyLZFZXYVGSZFRTO-UHFFFAOYSA-N
XLogP2.69
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.87
LogP ≤ 52.69
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111173966
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111361922
1-[2-(2-chlorophenyl)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine
CID 111882929
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111882975
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373042
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342762
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111362299
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111173967
2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111134130
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415768
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111390136
1-(3-indol-1-ylpropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111341528

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111882832) is 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCN1CCN(C)CC1)NCCc1ccccc1Cl.I.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is LZFZXYVGSZFRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN5.HI/c1-21-19(23-11-9-17-7-3-4-8-18(17)20)22-10-5-6-12-25-15-13-24(2)14-16-25;/h3-4,7-8H,5-6,9-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 493.87 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111882832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).