1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

C20H25BrN4O3 — CID 111007133

IUPAC1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(Br)c2c(c1)OCO2)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C20H25BrN4O3/c1-22-20(23-11-14-9-15(21)19-18(10-14)27-13-28-19)24-12-16(17-5-4-8-26-17)25-6-2-3-7-25/h4-5,8-10,16H,2-3,6-7,11-13H2,1H3,(H2,22,23,24)
InChIKeyGOHUXGOEAPRUFM-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.27
Rot. Bonds6

About 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (PubChem CID 111007133) has the molecular formula C20H25BrN4O3 and a molecular weight of 449.35 g/mol. Its IUPAC name is 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
PubChem CID111007133
Molecular FormulaC20H25BrN4O3
Molecular Weight449.35 g/mol
Exact Mass448.11
IUPAC Name1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCc1cc(Br)c2c(c1)OCO2)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C20H25BrN4O3/c1-22-20(23-11-14-9-15(21)19-18(10-14)27-13-28-19)24-12-16(17-5-4-8-26-17)25-6-2-3-7-25/h4-5,8-10,16H,2-3,6-7,11-13H2,1H3,(H2,22,23,24)
InChIKeyGOHUXGOEAPRUFM-UHFFFAOYSA-N
XLogP3.27
TPSA71.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.27
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007438
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111007411
1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111009089
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111007410
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111830156
1-[[4-(diethylaminomethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111008756
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111008175
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111304294
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007930
1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111846323
1-[(4-cyanophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111304639
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111009087

Frequently Asked Questions

What is the IUPAC name of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (CID 111007133) is 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is C/N=C(/NCc1cc(Br)c2c(c1)OCO2)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The InChIKey is GOHUXGOEAPRUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O3/c1-22-20(23-11-14-9-15(21)19-18(10-14)27-13-28-19)24-12-16(17-5-4-8-26-17)25-6-2-3-7-25/h4-5,8-10,16H,2-3,6-7,11-13H2,1H3,(H2,22,23,24).
What are the key properties of 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine has a molecular weight of 449.35 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111007133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).