3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C19H33IN4O — CID 111271802

IUPAC3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCCC1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C19H32N4O.HI/c1-20-19(21-12-15-23-13-6-4-5-7-14-23)22(2)16-17-8-10-18(24-3)11-9-17;/h8-11H,4-7,12-16H2,1-3H3,(H,20,21);1H
InChIKeyUPHAUBSNJLRTQI-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.20
Rot. Bonds6

About 3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111271802) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111271802
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCCC1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C19H32N4O.HI/c1-20-19(21-12-15-23-13-6-4-5-7-14-23)22(2)16-17-8-10-18(24-3)11-9-17;/h8-11H,4-7,12-16H2,1-3H3,(H,20,21);1H
InChIKeyUPHAUBSNJLRTQI-UHFFFAOYSA-N
XLogP3.20
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111272758
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111272227
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111274781
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111282928
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111181694
1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111272548
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111272656
N-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111271946
3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271542
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111272322
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111271914

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111271802) is 3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCCN1CCCCCC1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is UPHAUBSNJLRTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-20-19(21-12-15-23-13-6-4-5-7-14-23)22(2)16-17-8-10-18(24-3)11-9-17;/h8-11H,4-7,12-16H2,1-3H3,(H,20,21);1H.
What are the key properties of 3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111271802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).