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

C19H32ClIN4S — CID 111789499

IUPAC2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(Cc2ccccc2Cl)CC1)NCCSC.I
InChIInChI=1S/C19H31ClN4S.HI/c1-3-21-19(22-10-13-25-2)23-14-16-8-11-24(12-9-16)15-17-6-4-5-7-18(17)20;/h4-7,16H,3,8-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyZFUSAPZUWZZJQP-UHFFFAOYSA-N
MW510.92 g/mol
LogP4.09
Rot. Bonds8

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

2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111789499) has the molecular formula C19H32ClIN4S and a molecular weight of 510.92 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
PubChem CID111789499
Molecular FormulaC19H32ClIN4S
Molecular Weight510.92 g/mol
Exact Mass510.11
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(Cc2ccccc2Cl)CC1)NCCSC.I
InChIInChI=1S/C19H31ClN4S.HI/c1-3-21-19(22-10-13-25-2)23-14-16-8-11-24(12-9-16)15-17-6-4-5-7-18(17)20;/h4-7,16H,3,8-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyZFUSAPZUWZZJQP-UHFFFAOYSA-N
XLogP4.09
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.92
LogP ≤ 54.09
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-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111548056
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 111548548
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111789495
1-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-propylguanidine;hydroiodide
CID 111789293
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111882758
2-(cyclopropylmethyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344940
1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111789134
1-butan-2-yl-2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111107690
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345652
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111789565
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627503
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111870678

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide (CID 111789499) is 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\CC1CCN(Cc2ccccc2Cl)CC1)NCCSC.I.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is ZFUSAPZUWZZJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4S.HI/c1-3-21-19(22-10-13-25-2)23-14-16-8-11-24(12-9-16)15-17-6-4-5-7-18(17)20;/h4-7,16H,3,8-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide?
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 510.92 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111789499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).