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

C22H26N4O2 — CID 111660071

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
SMILESC/N=C(/NCCN1C(=O)c2ccccc2C1=O)NCC(C)c1cccc(C)c1
InChIInChI=1S/C22H26N4O2/c1-15-7-6-8-17(13-15)16(2)14-25-22(23-3)24-11-12-26-20(27)18-9-4-5-10-19(18)21(26)28/h4-10,13,16H,11-12,14H2,1-3H3,(H2,23,24,25)
InChIKeyNTRIJBUKJVAXPL-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.56
Rot. Bonds6

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

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine (PubChem CID 111660071) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
PubChem CID111660071
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
SMILESC/N=C(/NCCN1C(=O)c2ccccc2C1=O)NCC(C)c1cccc(C)c1
InChIInChI=1S/C22H26N4O2/c1-15-7-6-8-17(13-15)16(2)14-25-22(23-3)24-11-12-26-20(27)18-9-4-5-10-19(18)21(26)28/h4-10,13,16H,11-12,14H2,1-3H3,(H2,23,24,25)
InChIKeyNTRIJBUKJVAXPL-UHFFFAOYSA-N
XLogP2.56
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-[2-(3-methylphenyl)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111659388
2,2-dimethyl-N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111660160
2-methyl-1-[2-(3-methylphenyl)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111659239
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111660023
tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111660130
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111660168
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111987034
2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]-N-phenylacetamide
CID 111659735
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640550
1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659247
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111660001
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111659645

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine (CID 111660071) is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine is C/N=C(/NCCN1C(=O)c2ccccc2C1=O)NCC(C)c1cccc(C)c1.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine?
The InChIKey is NTRIJBUKJVAXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-15-7-6-8-17(13-15)16(2)14-25-22(23-3)24-11-12-26-20(27)18-9-4-5-10-19(18)21(26)28/h4-10,13,16H,11-12,14H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine?
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine has a molecular weight of 378.48 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine is sourced from PubChem (CID 111660071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).