1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

C18H30ClIN4 — CID 111174788

IUPAC1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1Cl)NCC1CCCN(C(C)C)C1.I
InChIInChI=1S/C18H29ClN4.HI/c1-14(2)23-10-6-7-15(13-23)11-21-18(20-3)22-12-16-8-4-5-9-17(16)19;/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyCJJHEPCCGKDZMR-UHFFFAOYSA-N
MW464.82 g/mol
LogP3.74
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111174788) has the molecular formula C18H30ClIN4 and a molecular weight of 464.82 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111174788
Molecular FormulaC18H30ClIN4
Molecular Weight464.82 g/mol
Exact Mass464.12
IUPAC Name1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1Cl)NCC1CCCN(C(C)C)C1.I
InChIInChI=1S/C18H29ClN4.HI/c1-14(2)23-10-6-7-15(13-23)11-21-18(20-3)22-12-16-8-4-5-9-17(16)19;/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyCJJHEPCCGKDZMR-UHFFFAOYSA-N
XLogP3.74
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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'}

Analyze 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111375711
2-methyl-1-(2-phenylethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111135193
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111175277
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109409727
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111197320
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111174713
2-methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111228410
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111007430
1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110916701
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111845747
1-[(2-ethylphenyl)methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111635294
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111403896

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111174788) is 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1Cl)NCC1CCCN(C(C)C)C1.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is CJJHEPCCGKDZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4.HI/c1-14(2)23-10-6-7-15(13-23)11-21-18(20-3)22-12-16-8-4-5-9-17(16)19;/h4-5,8-9,14-15H,6-7,10-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 464.82 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111174788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).