1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide

C18H31ClIN5 — CID 111828520

IUPAC1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CN(C)CCN1C)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C18H30ClN5.HI/c1-4-20-18(21-10-9-15-5-7-16(19)8-6-15)22-13-17-14-23(2)11-12-24(17)3;/h5-8,17H,4,9-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyUHTGYRMSLMDWHQ-UHFFFAOYSA-N
MW479.84 g/mol
LogP2.30
Rot. Bonds6

About 1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide

1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111828520) has the molecular formula C18H31ClIN5 and a molecular weight of 479.84 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111828520
Molecular FormulaC18H31ClIN5
Molecular Weight479.84 g/mol
Exact Mass479.13
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CN(C)CCN1C)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C18H30ClN5.HI/c1-4-20-18(21-10-9-15-5-7-16(19)8-6-15)22-13-17-14-23(2)11-12-24(17)3;/h5-8,17H,4,9-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyUHTGYRMSLMDWHQ-UHFFFAOYSA-N
XLogP2.30
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.84
LogP ≤ 52.30
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-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111827545
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111229338
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111829506
2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111828560
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111197239
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111649667
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111197240
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111197152
1-ethyl-3-(2-phenylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111135529
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111229917
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111829922
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131475

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111828520) is 1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1CN(C)CCN1C)NCCc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is UHTGYRMSLMDWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN5.HI/c1-4-20-18(21-10-9-15-5-7-16(19)8-6-15)22-13-17-14-23(2)11-12-24(17)3;/h5-8,17H,4,9-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide?
1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 479.84 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111828520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).