1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine

C17H29N5O2 — CID 111071042

IUPAC1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CCN2CCCN(C)CC2)c1
InChIInChI=1S/C17H29N5O2/c1-21-8-4-9-22(12-11-21)10-7-19-17(18)20-15-13-14(23-2)5-6-16(15)24-3/h5-6,13H,4,7-12H2,1-3H3,(H3,18,19,20)
InChIKeyJQOXVKDAFVYXPY-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.07
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine

1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (PubChem CID 111071042) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
PubChem CID111071042
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CCN2CCCN(C)CC2)c1
InChIInChI=1S/C17H29N5O2/c1-21-8-4-9-22(12-11-21)10-7-19-17(18)20-15-13-14(23-2)5-6-16(15)24-3/h5-6,13H,4,7-12H2,1-3H3,(H3,18,19,20)
InChIKeyJQOXVKDAFVYXPY-UHFFFAOYSA-N
XLogP1.07
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111091666
1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056693
1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091659
1-(2,5-dimethoxyphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061953
1-(2,5-dimethoxyphenyl)-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]guanidine
CID 111805716
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091691
1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111821109
1-(3,4-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057206
1-(2,5-dimethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 111040720
1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903
2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine
CID 119147803
2-[2-(azepan-1-yl)-3-methylbutyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111042316

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (CID 111071042) is 1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is COc1ccc(OC)c(N/C(N)=N/CCN2CCCN(C)CC2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The InChIKey is JQOXVKDAFVYXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-21-8-4-9-22(12-11-21)10-7-19-17(18)20-15-13-14(23-2)5-6-16(15)24-3/h5-6,13H,4,7-12H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine has a molecular weight of 335.45 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is sourced from PubChem (CID 111071042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).