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

C17H24BrN3O3 — CID 111391941

IUPAC1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C17H24BrN3O3/c1-19-17(20-5-2-6-22-10-12-3-4-12)21-9-13-7-14(18)16-15(8-13)23-11-24-16/h7-8,12H,2-6,9-11H2,1H3,(H2,19,20,21)
InChIKeyJUAVVZGUAXLIRE-UHFFFAOYSA-N
MW398.30 g/mol
LogP2.66
Rot. Bonds8

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

1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine (PubChem CID 111391941) has the molecular formula C17H24BrN3O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
PubChem CID111391941
Molecular FormulaC17H24BrN3O3
Molecular Weight398.30 g/mol
Exact Mass397.10
IUPAC Name1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C17H24BrN3O3/c1-19-17(20-5-2-6-22-10-12-3-4-12)21-9-13-7-14(18)16-15(8-13)23-11-24-16/h7-8,12H,2-6,9-11H2,1H3,(H2,19,20,21)
InChIKeyJUAVVZGUAXLIRE-UHFFFAOYSA-N
XLogP2.66
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224124
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(cyclobutylmethyl)-2-methylguanidine
CID 119151309
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642430
1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111846323
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111380175
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119149243
1-[(3-bromophenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391340
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339861
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939028
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111977687
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391627

Frequently Asked Questions

What is the IUPAC name of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine (CID 111391941) is 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCC1CC1)NCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
The InChIKey is JUAVVZGUAXLIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O3/c1-19-17(20-5-2-6-22-10-12-3-4-12)21-9-13-7-14(18)16-15(8-13)23-11-24-16/h7-8,12H,2-6,9-11H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine has a molecular weight of 398.30 g/mol, XLogP of 2.66, 8 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-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111391941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).