1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

C17H27Cl2IN4 — CID 111070289

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCC(C/N=C(\N)NC(C)c1ccc(Cl)cc1Cl)CN1CCCC1.I
InChIInChI=1S/C17H26Cl2N4.HI/c1-12(11-23-7-3-4-8-23)10-21-17(20)22-13(2)15-6-5-14(18)9-16(15)19;/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H3,20,21,22);1H
InChIKeyCSKULFJUWMLOBT-UHFFFAOYSA-N
MW485.24 g/mol
LogP4.31
Rot. Bonds6

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111070289) has the molecular formula C17H27Cl2IN4 and a molecular weight of 485.24 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111070289
Molecular FormulaC17H27Cl2IN4
Molecular Weight485.24 g/mol
Exact Mass484.07
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCC(C/N=C(\N)NC(C)c1ccc(Cl)cc1Cl)CN1CCCC1.I
InChIInChI=1S/C17H26Cl2N4.HI/c1-12(11-23-7-3-4-8-23)10-21-17(20)22-13(2)15-6-5-14(18)9-16(15)19;/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H3,20,21,22);1H
InChIKeyCSKULFJUWMLOBT-UHFFFAOYSA-N
XLogP4.31
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.24
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[1-(2,4-dichlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059818
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111070596
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111801711
1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057144
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041260
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111088685
1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111072699
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111039217
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111058274
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine
CID 111811842
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 111072627

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 111070289) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is CC(C/N=C(\N)NC(C)c1ccc(Cl)cc1Cl)CN1CCCC1.I.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is CSKULFJUWMLOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N4.HI/c1-12(11-23-7-3-4-8-23)10-21-17(20)22-13(2)15-6-5-14(18)9-16(15)19;/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 485.24 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111070289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).