2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide

C12H19ClIN3O — CID 111023202

IUPAC2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
SMILESCCCC/N=C(\N)Nc1ccc(OC)c(Cl)c1.I
InChIInChI=1S/C12H18ClN3O.HI/c1-3-4-7-15-12(14)16-9-5-6-11(17-2)10(13)8-9;/h5-6,8H,3-4,7H2,1-2H3,(H3,14,15,16);1H
InChIKeyPVRQFKFYVWQCMZ-UHFFFAOYSA-N
MW383.66 g/mol
LogP3.49
Rot. Bonds5

About 2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide

2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111023202) has the molecular formula C12H19ClIN3O and a molecular weight of 383.66 g/mol. Its IUPAC name is 2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111023202
Molecular FormulaC12H19ClIN3O
Molecular Weight383.66 g/mol
Exact Mass383.03
IUPAC Name2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
SMILESCCCC/N=C(\N)Nc1ccc(OC)c(Cl)c1.I
InChIInChI=1S/C12H18ClN3O.HI/c1-3-4-7-15-12(14)16-9-5-6-11(17-2)10(13)8-9;/h5-6,8H,3-4,7H2,1-2H3,(H3,14,15,16);1H
InChIKeyPVRQFKFYVWQCMZ-UHFFFAOYSA-N
XLogP3.49
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.66
LogP ≤ 53.49
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-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111821820
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111075928
1-(3-chloro-4-methoxyphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046562
1-(3-chloro-4-methoxyphenyl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 111066425
1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111026154
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091691
2-(2-tert-butylsulfonylethyl)-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111812177

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide (CID 111023202) is 2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide is CCCC/N=C(\N)Nc1ccc(OC)c(Cl)c1.I.
What is the InChIKey of 2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is PVRQFKFYVWQCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O.HI/c1-3-4-7-15-12(14)16-9-5-6-11(17-2)10(13)8-9;/h5-6,8H,3-4,7H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 383.66 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111023202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).