1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide

C19H31ClIN5 — CID 111082428

IUPAC1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCC1)NCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C19H30ClN5.HI/c20-17-7-1-2-8-18(17)25-13-11-24(12-14-25)10-4-9-22-19(21)23-15-16-5-3-6-16;/h1-2,7-8,16H,3-6,9-15H2,(H3,21,22,23);1H
InChIKeyRVQZOJMSGINBLD-UHFFFAOYSA-N
MW491.85 g/mol
LogP3.17
Rot. Bonds7

About 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide

1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide (PubChem CID 111082428) has the molecular formula C19H31ClIN5 and a molecular weight of 491.85 g/mol. Its IUPAC name is 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
PubChem CID111082428
Molecular FormulaC19H31ClIN5
Molecular Weight491.85 g/mol
Exact Mass491.13
IUPAC Name1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCC1)NCCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C19H30ClN5.HI/c20-17-7-1-2-8-18(17)25-13-11-24(12-14-25)10-4-9-22-19(21)23-15-16-5-3-6-16;/h1-2,7-8,16H,3-6,9-15H2,(H3,21,22,23);1H
InChIKeyRVQZOJMSGINBLD-UHFFFAOYSA-N
XLogP3.17
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.85
LogP ≤ 53.17
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

2-(cyclobutylmethyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034788
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-propylguanidine
CID 111082413
2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091675
1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine
CID 111807968
2-(cyclobutylmethyl)-1-(2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 119117526
2-(cyclohexylmethyl)-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 10589924
2-(cyclobutylmethyl)-1-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111083566
2-amino-N-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]acetamide
CID 119902706
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110926864
tert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111070901
2-(cyclobutylmethyl)-1-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111083567
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111059152

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide (CID 111082428) is 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide is I.N/C(=N\CC1CCC1)NCCCN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide?
The InChIKey is RVQZOJMSGINBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN5.HI/c20-17-7-1-2-8-18(17)25-13-11-24(12-14-25)10-4-9-22-19(21)23-15-16-5-3-6-16;/h1-2,7-8,16H,3-6,9-15H2,(H3,21,22,23);1H.
What are the key properties of 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide?
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide has a molecular weight of 491.85 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111082428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).