1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine

C21H24N4O3 — CID 111216629

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H24N4O3/c1-3-22-21(24-14-15-8-4-7-11-18(15)28-2)23-12-13-25-19(26)16-9-5-6-10-17(16)20(25)27/h4-11H,3,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyDXIUQDJNFFUNPF-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.05
Rot. Bonds7

About 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine (PubChem CID 111216629) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
PubChem CID111216629
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H24N4O3/c1-3-22-21(24-14-15-8-4-7-11-18(15)28-2)23-12-13-25-19(26)16-9-5-6-10-17(16)20(25)27/h4-11H,3,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyDXIUQDJNFFUNPF-UHFFFAOYSA-N
XLogP2.05
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.05
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216628
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111828903
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111218205
2-[(4-chlorophenyl)methyl]-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethylguanidine
CID 111130808
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111218141
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217858
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111782576
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine
CID 111587673
1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111828899
methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111218132
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111216334
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111218143

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine (CID 111216629) is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1OC)NCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
The InChIKey is DXIUQDJNFFUNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-3-22-21(24-14-15-8-4-7-11-18(15)28-2)23-12-13-25-19(26)16-9-5-6-10-17(16)20(25)27/h4-11H,3,12-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine has a molecular weight of 380.45 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111216629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).