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

C23H28N4O3 — CID 111640550

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H28N4O3/c1-16(17-8-10-18(30-3)11-9-17)12-13-25-23(24-2)26-14-15-27-21(28)19-6-4-5-7-20(19)22(27)29/h4-11,16H,12-15H2,1-3H3,(H2,24,25,26)
InChIKeyVESUYGMHJSPHAI-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.65
Rot. Bonds8

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

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine (PubChem CID 111640550) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
PubChem CID111640550
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H28N4O3/c1-16(17-8-10-18(30-3)11-9-17)12-13-25-23(24-2)26-14-15-27-21(28)19-6-4-5-7-20(19)22(27)29/h4-11,16H,12-15H2,1-3H3,(H2,24,25,26)
InChIKeyVESUYGMHJSPHAI-UHFFFAOYSA-N
XLogP2.65
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.65
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-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111641472
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111641471
1-[2-(methanesulfonamido)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641126
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111640781
1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111641159
1-[[2-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641366
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111641627
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111641609
1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640612
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111660071
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111641494
N-[2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111640598

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine (CID 111640550) is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine is C/N=C(\NCCC(C)c1ccc(OC)cc1)NCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
The InChIKey is VESUYGMHJSPHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-16(17-8-10-18(30-3)11-9-17)12-13-25-23(24-2)26-14-15-27-21(28)19-6-4-5-7-20(19)22(27)29/h4-11,16H,12-15H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine?
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine has a molecular weight of 408.50 g/mol, XLogP of 2.65, 8 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-[3-(4-methoxyphenyl)butyl]-2-methylguanidine is sourced from PubChem (CID 111640550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).