1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine

C23H28N4O3 — CID 111828903

IUPAC1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H28N4O3/c1-3-24-23(26-16-17-10-4-7-13-20(17)30-2)25-14-8-9-15-27-21(28)18-11-5-6-12-19(18)22(27)29/h4-7,10-13H,3,8-9,14-16H2,1-2H3,(H2,24,25,26)
InChIKeyHAXRTTKAXUQCFJ-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.83
Rot. Bonds9

About 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine

1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine (PubChem CID 111828903) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
PubChem CID111828903
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H28N4O3/c1-3-24-23(26-16-17-10-4-7-13-20(17)30-2)25-14-8-9-15-27-21(28)18-11-5-6-12-19(18)22(27)29/h4-7,10-13H,3,8-9,14-16H2,1-2H3,(H2,24,25,26)
InChIKeyHAXRTTKAXUQCFJ-UHFFFAOYSA-N
XLogP2.83
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
CID 111216629
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216628
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
ethyl 7-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111215738
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111218143
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215923
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111218141
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111831270
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217858
N-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111218073
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111216133

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine (CID 111828903) is 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1OC)NCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
The InChIKey is HAXRTTKAXUQCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-3-24-23(26-16-17-10-4-7-13-20(17)30-2)25-14-8-9-15-27-21(28)18-11-5-6-12-19(18)22(27)29/h4-7,10-13H,3,8-9,14-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine?
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine has a molecular weight of 408.50 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111828903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).