1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide

C17H29ClIN3O — CID 111223376

IUPAC1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCC(C)(C)c1cccc(Cl)c1.I
InChIInChI=1S/C17H28ClN3O.HI/c1-5-22-11-7-10-20-16(19-4)21-13-17(2,3)14-8-6-9-15(18)12-14;/h6,8-9,12H,5,7,10-11,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyJPWGVQRJLFJEHJ-UHFFFAOYSA-N
MW453.80 g/mol
LogP3.83
Rot. Bonds8

About 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide

1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide (PubChem CID 111223376) has the molecular formula C17H29ClIN3O and a molecular weight of 453.80 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
PubChem CID111223376
Molecular FormulaC17H29ClIN3O
Molecular Weight453.80 g/mol
Exact Mass453.10
IUPAC Name1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCC(C)(C)c1cccc(Cl)c1.I
InChIInChI=1S/C17H28ClN3O.HI/c1-5-22-11-7-10-20-16(19-4)21-13-17(2,3)14-8-6-9-15(18)12-14;/h6,8-9,12H,5,7,10-11,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyJPWGVQRJLFJEHJ-UHFFFAOYSA-N
XLogP3.83
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[2-(4-chlorophenyl)-2-methylpropyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111944405
1-[2-(3-chlorophenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642021
1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111868661
1-[2-(3-chlorophenyl)-2-methylpropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472332
1-[2-(3-chlorophenoxy)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944848
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111625213
2-(3-chlorophenyl)-N-(3-ethoxypropyl)-2-methylpropanamide
CID 110437667
1-[3-(2,4-dichlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111946260
1-[3-(2,4-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111720487
1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111763348
1-(3-butoxypropyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methylguanidine
CID 111836809

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide (CID 111223376) is 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide is CCOCCCN/C(=N\C)NCC(C)(C)c1cccc(Cl)c1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The InChIKey is JPWGVQRJLFJEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3O.HI/c1-5-22-11-7-10-20-16(19-4)21-13-17(2,3)14-8-6-9-15(18)12-14;/h6,8-9,12H,5,7,10-11,13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide has a molecular weight of 453.80 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111223376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).