2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide

C18H30ClIN4 — CID 111177225

IUPAC2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCC1CCCN(CC)C1.I
InChIInChI=1S/C18H29ClN4.HI/c1-3-20-18(21-12-15-7-5-9-17(19)11-15)22-13-16-8-6-10-23(4-2)14-16;/h5,7,9,11,16H,3-4,6,8,10,12-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyBFHHOKZMPIBPEE-UHFFFAOYSA-N
MW464.82 g/mol
LogP3.74
Rot. Bonds6

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

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111177225) has the molecular formula C18H30ClIN4 and a molecular weight of 464.82 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111177225
Molecular FormulaC18H30ClIN4
Molecular Weight464.82 g/mol
Exact Mass464.12
IUPAC Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCC1CCCN(CC)C1.I
InChIInChI=1S/C18H29ClN4.HI/c1-3-20-18(21-12-15-7-5-9-17(19)11-15)22-13-16-8-6-10-23(4-2)14-16;/h5,7,9,11,16H,3-4,6,8,10,12-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyBFHHOKZMPIBPEE-UHFFFAOYSA-N
XLogP3.74
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.82
LogP ≤ 53.74
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

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111176714
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111176494
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941381
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111197827
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937505
1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111769074
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine
CID 110937506
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111131813
2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110952879
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375024
2-benzyl-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 110952686

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111177225) is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cl)c1)NCC1CCCN(CC)C1.I.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is BFHHOKZMPIBPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4.HI/c1-3-20-18(21-12-15-7-5-9-17(19)11-15)22-13-16-8-6-10-23(4-2)14-16;/h5,7,9,11,16H,3-4,6,8,10,12-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide?
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 464.82 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111177225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).