1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C18H31IN4O — CID 111249862

IUPAC1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCCC1)NCc1cccc(OC)c1.I
InChIInChI=1S/C18H30N4O.HI/c1-19-18(20-10-13-22-11-5-3-4-6-12-22)21-15-16-8-7-9-17(14-16)23-2;/h7-9,14H,3-6,10-13,15H2,1-2H3,(H2,19,20,21);1H
InChIKeyKDDISSYFVJRNPG-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.85
Rot. Bonds6

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

1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111249862) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111249862
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCCC1)NCc1cccc(OC)c1.I
InChIInChI=1S/C18H30N4O.HI/c1-19-18(20-10-13-22-11-5-3-4-6-12-22)21-15-16-8-7-9-17(14-16)23-2;/h7-9,14H,3-6,10-13,15H2,1-2H3,(H2,19,20,21);1H
InChIKeyKDDISSYFVJRNPG-UHFFFAOYSA-N
XLogP2.85
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.85
H-Bond Donors ≤ 52
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-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250630
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111250263
1-[(6-methoxynaphthalen-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416275
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111250476
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111181694
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111251740
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415293
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111250538
2-methyl-1-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416421
2-methyl-1-(naphthalen-2-ylmethyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111415029
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111347242
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416322

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111249862) is 1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCN1CCCCCC1)NCc1cccc(OC)c1.I.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is KDDISSYFVJRNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-19-18(20-10-13-22-11-5-3-4-6-12-22)21-15-16-8-7-9-17(14-16)23-2;/h7-9,14H,3-6,10-13,15H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111249862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).