1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine

C20H22N4O3 — CID 111846397

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine
SMILESC/N=C(/NCC(=O)N1CCc2ccccc21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N4O3/c1-21-20(22-11-14-6-7-17-18(10-14)27-13-26-17)23-12-19(25)24-9-8-15-4-2-3-5-16(15)24/h2-7,10H,8-9,11-13H2,1H3,(H2,21,22,23)
InChIKeyMUAJAQPRLRLGMD-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.67
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine (PubChem CID 111846397) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine
PubChem CID111846397
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine
SMILESC/N=C(/NCC(=O)N1CCc2ccccc21)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N4O3/c1-21-20(22-11-14-6-7-17-18(10-14)27-13-26-17)23-12-19(25)24-9-8-15-4-2-3-5-16(15)24/h2-7,10H,8-9,11-13H2,1H3,(H2,21,22,23)
InChIKeyMUAJAQPRLRLGMD-UHFFFAOYSA-N
XLogP1.67
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.67
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'}

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Related Compounds

1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899575
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201391
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243413
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258434
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111845224
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-benzylacetamide;hydroiodide
CID 111845784
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876608
3-(1,3-benzodioxol-5-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 16574667
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
CID 111559045
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183033
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267082
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941750

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine (CID 111846397) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine is C/N=C(/NCC(=O)N1CCc2ccccc21)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine?
The InChIKey is MUAJAQPRLRLGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-21-20(22-11-14-6-7-17-18(10-14)27-13-26-17)23-12-19(25)24-9-8-15-4-2-3-5-16(15)24/h2-7,10H,8-9,11-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine has a molecular weight of 366.42 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine is sourced from PubChem (CID 111846397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).