1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine

C20H34N4O — CID 111325522

IUPAC1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCCc1ccccc1OC
InChIInChI=1S/C20H34N4O/c1-21-20(22-13-9-17-24-15-7-3-4-8-16-24)23-14-12-18-10-5-6-11-19(18)25-2/h5-6,10-11H,3-4,7-9,12-17H2,1-2H3,(H2,21,22,23)
InChIKeyQXCCNWRHIZUYAS-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.67
Rot. Bonds8

About 1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine

1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111325522) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111325522
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCCN1CCCCCC1)NCCc1ccccc1OC
InChIInChI=1S/C20H34N4O/c1-21-20(22-13-9-17-24-15-7-3-4-8-16-24)23-14-12-18-10-5-6-11-19(18)25-2/h5-6,10-11H,3-4,7-9,12-17H2,1-2H3,(H2,21,22,23)
InChIKeyQXCCNWRHIZUYAS-UHFFFAOYSA-N
XLogP2.67
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[(2-methoxyphenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111215911
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111340516
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111217273
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111213956
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111340304
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111340453
1-(5-cyclohexyloxypentyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111766075
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111555967
1-(2-methoxyethyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 110941548
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111340901
1-[3-(azepan-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996654
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111340906

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine (CID 111325522) is 1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine is C/N=C(/NCCCN1CCCCCC1)NCCc1ccccc1OC.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is QXCCNWRHIZUYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-21-20(22-13-9-17-24-15-7-3-4-8-16-24)23-14-12-18-10-5-6-11-19(18)25-2/h5-6,10-11H,3-4,7-9,12-17H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 346.52 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111325522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).