1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine

C19H20BrN5O2 — CID 111270513

IUPAC1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1cn2cc(Br)ccc2n1)NCC1COc2ccccc2O1
InChIInChI=1S/C19H20BrN5O2/c1-21-19(22-8-14-11-25-10-13(20)6-7-18(25)24-14)23-9-15-12-26-16-4-2-3-5-17(16)27-15/h2-7,10-11,15H,8-9,12H2,1H3,(H2,21,22,23)
InChIKeySCUUUOXJPVFTIU-UHFFFAOYSA-N
MW430.31 g/mol
LogP2.60
Rot. Bonds4

About 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine

1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine (PubChem CID 111270513) has the molecular formula C19H20BrN5O2 and a molecular weight of 430.31 g/mol. Its IUPAC name is 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine
PubChem CID111270513
Molecular FormulaC19H20BrN5O2
Molecular Weight430.31 g/mol
Exact Mass429.08
IUPAC Name1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1cn2cc(Br)ccc2n1)NCC1COc2ccccc2O1
InChIInChI=1S/C19H20BrN5O2/c1-21-19(22-8-14-11-25-10-13(20)6-7-18(25)24-14)23-9-15-12-26-16-4-2-3-5-17(16)27-15/h2-7,10-11,15H,8-9,12H2,1H3,(H2,21,22,23)
InChIKeySCUUUOXJPVFTIU-UHFFFAOYSA-N
XLogP2.60
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 52.60
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-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265567
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
CID 75468347
1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-cyclopentyl-2-methylguanidine
CID 110992695
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111270893
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 111270685
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propylguanidine
CID 75371551
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 111270043
(2S,3R)-N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52533653
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707730
1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351221
4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111270651
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111270982

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine (CID 111270513) is 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine is C/N=C(\NCc1cn2cc(Br)ccc2n1)NCC1COc2ccccc2O1.
What is the InChIKey of 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine?
The InChIKey is SCUUUOXJPVFTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O2/c1-21-19(22-8-14-11-25-10-13(20)6-7-18(25)24-14)23-9-15-12-26-16-4-2-3-5-17(16)27-15/h2-7,10-11,15H,8-9,12H2,1H3,(H2,21,22,23).
What are the key properties of 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine?
1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine has a molecular weight of 430.31 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111270513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).