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

C16H26IN3O — CID 111975099

IUPAC1-cyclopropyl-3-[4-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCc1ccc(OC)cc1)NC1CC1.I
InChIInChI=1S/C16H25N3O.HI/c1-17-16(19-14-8-9-14)18-12-4-3-5-13-6-10-15(20-2)11-7-13;/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H2,17,18,19);1H
InChIKeyJFMQBVBLRPUUMG-UHFFFAOYSA-N
MW403.31 g/mol
LogP2.96
Rot. Bonds7

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

1-cyclopropyl-3-[4-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide (PubChem CID 111975099) has the molecular formula C16H26IN3O and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
PubChem CID111975099
Molecular FormulaC16H26IN3O
Molecular Weight403.31 g/mol
Exact Mass403.11
IUPAC Name1-cyclopropyl-3-[4-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCCc1ccc(OC)cc1)NC1CC1.I
InChIInChI=1S/C16H25N3O.HI/c1-17-16(19-14-8-9-14)18-12-4-3-5-13-6-10-15(20-2)11-7-13;/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H2,17,18,19);1H
InChIKeyJFMQBVBLRPUUMG-UHFFFAOYSA-N
XLogP2.96
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 52.96
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-cyclopropyl-3-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]-2-methylguanidine
CID 109394192
1-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 110991193
ethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328019
1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111142075
1-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110933580
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256292
1-cyclopentyl-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110991210
1-cyclopentyl-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 110991331
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111142081
1-cyclohexyl-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 110957507
1-(3-butoxypropyl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111239295
1-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 110933653

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-3-[4-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide (CID 111975099) is 1-cyclopropyl-3-[4-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-3-[4-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-3-[4-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCCc1ccc(OC)cc1)NC1CC1.I.
What is the InChIKey of 1-cyclopropyl-3-[4-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
The InChIKey is JFMQBVBLRPUUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.HI/c1-17-16(19-14-8-9-14)18-12-4-3-5-13-6-10-15(20-2)11-7-13;/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-cyclopropyl-3-[4-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide?
1-cyclopropyl-3-[4-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide has a molecular weight of 403.31 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111975099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).