1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine

C19H22BrN3O3 — CID 111339861

IUPAC1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccccc1OC)NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C19H22BrN3O3/c1-21-19(22-8-7-14-5-3-4-6-16(14)24-2)23-11-13-9-15(20)18-17(10-13)25-12-26-18/h3-6,9-10H,7-8,11-12H2,1-2H3,(H2,21,22,23)
InChIKeyTYTABISDDGMOGQ-UHFFFAOYSA-N
MW420.31 g/mol
LogP3.09
Rot. Bonds6

About 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine

1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111339861) has the molecular formula C19H22BrN3O3 and a molecular weight of 420.31 g/mol. Its IUPAC name is 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111339861
Molecular FormulaC19H22BrN3O3
Molecular Weight420.31 g/mol
Exact Mass419.08
IUPAC Name1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccccc1OC)NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C19H22BrN3O3/c1-21-19(22-8-7-14-5-3-4-6-16(14)24-2)23-11-13-9-15(20)18-17(10-13)25-12-26-18/h3-6,9-10H,7-8,11-12H2,1-2H3,(H2,21,22,23)
InChIKeyTYTABISDDGMOGQ-UHFFFAOYSA-N
XLogP3.09
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111380175
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 30612118
1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111846323
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(cyclobutylmethyl)-2-methylguanidine
CID 119151309
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224124
1-[(3-methoxy-4-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111338937
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391941
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340358
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119149243
1-[(3-chlorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176370
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939028
1-[[4-(diethylaminomethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340529

Frequently Asked Questions

What is the IUPAC name of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine (CID 111339861) is 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccccc1OC)NCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is TYTABISDDGMOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3/c1-21-19(22-8-7-14-5-3-4-6-16(14)24-2)23-11-13-9-15(20)18-17(10-13)25-12-26-18/h3-6,9-10H,7-8,11-12H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 420.31 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111339861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).