1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine

C21H27N3O3 — CID 111080395

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CC/N=C(\N)Nc2ccc3c(c2)CCC3)c(OC)c1OC
InChIInChI=1S/C21H27N3O3/c1-25-18-10-8-15(19(26-2)20(18)27-3)11-12-23-21(22)24-17-9-7-14-5-4-6-16(14)13-17/h7-10,13H,4-6,11-12H2,1-3H3,(H3,22,23,24)
InChIKeyXNTFINAUCGMETO-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.17
Rot. Bonds7

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine

1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (PubChem CID 111080395) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
PubChem CID111080395
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CC/N=C(\N)Nc2ccc3c(c2)CCC3)c(OC)c1OC
InChIInChI=1S/C21H27N3O3/c1-25-18-10-8-15(19(26-2)20(18)27-3)11-12-23-21(22)24-17-9-7-14-5-4-6-16(14)13-17/h7-10,13H,4-6,11-12H2,1-3H3,(H3,22,23,24)
InChIKeyXNTFINAUCGMETO-UHFFFAOYSA-N
XLogP3.17
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.17
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-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111034965
1-(4-methoxyphenyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111080336
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]guanidine
CID 111044222
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044221
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046955
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111095666
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052071
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111035824
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine;hydroiodide
CID 119159418
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-nitrophenyl)ethyl]guanidine
CID 119148171
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032707
2-but-3-ynyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 119147795

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (CID 111080395) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is COc1ccc(CC/N=C(\N)Nc2ccc3c(c2)CCC3)c(OC)c1OC.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is XNTFINAUCGMETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-25-18-10-8-15(19(26-2)20(18)27-3)11-12-23-21(22)24-17-9-7-14-5-4-6-16(14)13-17/h7-10,13H,4-6,11-12H2,1-3H3,(H3,22,23,24).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 369.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111080395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).