2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide

C21H23N3O3 — CID 119433889

IUPAC2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCNCCCNC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O
InChIInChI=1S/C21H23N3O3/c1-13-5-6-14(2)18(11-13)24-20(26)16-8-7-15(12-17(16)21(24)27)19(25)23-10-4-9-22-3/h5-8,11-12,22H,4,9-10H2,1-3H3,(H,23,25)
InChIKeyKIBPWAGUPZIAGL-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.44
Rot. Bonds6

About 2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide

2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 119433889) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID119433889
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCNCCCNC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O
InChIInChI=1S/C21H23N3O3/c1-13-5-6-14(2)18(11-13)24-20(26)16-8-7-15(12-17(16)21(24)27)19(25)23-10-4-9-22-3/h5-8,11-12,22H,4,9-10H2,1-3H3,(H,23,25)
InChIKeyKIBPWAGUPZIAGL-UHFFFAOYSA-N
XLogP2.44
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethylphenyl)-N-[2-(methylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119504031
N-(2-amino-2-methylpropyl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119630318
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid
CID 108767656
N-[(3-chlorophenyl)methyl]-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9401718
2-(2,5-dimethylphenyl)-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 40589292
4-methyl-N-[3-(methylamino)propyl]benzamide
CID 18336628
5-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839777
2-(2,5-dimethylphenyl)-1,3-dioxo-N-[4-(pyridin-4-ylmethyl)phenyl]isoindole-5-carboxamide
CID 112800408
2-(2,5-dimethylphenyl)-N-[(3-ethoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 55784326
2-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide
CID 55377900
N-(2,4-dichlorophenyl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 26720485

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide (CID 119433889) is 2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide is CNCCCNC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O.
What is the InChIKey of 2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is KIBPWAGUPZIAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13-5-6-14(2)18(11-13)24-20(26)16-8-7-15(12-17(16)21(24)27)19(25)23-10-4-9-22-3/h5-8,11-12,22H,4,9-10H2,1-3H3,(H,23,25).
What are the key properties of 2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide?
2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 119433889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).