1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C14H23ClIN3O — CID 111835238

IUPAC1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1ccc(Cl)cc1OC.I
InChIInChI=1S/C14H22ClN3O.HI/c1-4-5-8-17-14(16-2)18-10-11-6-7-12(15)9-13(11)19-3;/h6-7,9H,4-5,8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyPUVQRRLZSYMZQE-UHFFFAOYSA-N
MW411.72 g/mol
LogP3.43
Rot. Bonds6

About 1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111835238) has the molecular formula C14H23ClIN3O and a molecular weight of 411.72 g/mol. Its IUPAC name is 1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111835238
Molecular FormulaC14H23ClIN3O
Molecular Weight411.72 g/mol
Exact Mass411.06
IUPAC Name1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCc1ccc(Cl)cc1OC.I
InChIInChI=1S/C14H22ClN3O.HI/c1-4-5-8-17-14(16-2)18-10-11-6-7-12(15)9-13(11)19-3;/h6-7,9H,4-5,8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyPUVQRRLZSYMZQE-UHFFFAOYSA-N
XLogP3.43
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.72
LogP ≤ 53.43
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-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111834177
1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150893
1-[(4-chloro-2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111840274
1-[(4-chlorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111131879
2-methyl-1-propyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111225506
1-butyl-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111151408
1-[(2,4-dichlorophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111198383
1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880072
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
1-butyl-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111151971
1-[(4-bromo-2-methylphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111781327
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111197785

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111835238) is 1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCCCN/C(=N\C)NCc1ccc(Cl)cc1OC.I.
What is the InChIKey of 1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is PUVQRRLZSYMZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O.HI/c1-4-5-8-17-14(16-2)18-10-11-6-7-12(15)9-13(11)19-3;/h6-7,9H,4-5,8,10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 411.72 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4-chloro-2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111835238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).