2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide

C30H31N3O3 — CID 108760669

IUPAC2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCc1cccc(N2C(=O)c3ccc(C(=O)Nc4ccc(CN5CCC(C)CC5)cc4)cc3C2=O)c1C
InChIInChI=1S/C30H31N3O3/c1-19-13-15-32(16-14-19)18-22-7-10-24(11-8-22)31-28(34)23-9-12-25-26(17-23)30(36)33(29(25)35)27-6-4-5-20(2)21(27)3/h4-12,17,19H,13-16,18H2,1-3H3,(H,31,34)
InChIKeyBJEPAYVKNINCTH-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.59
Rot. Bonds5

About 2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide

2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108760669) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID108760669
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCc1cccc(N2C(=O)c3ccc(C(=O)Nc4ccc(CN5CCC(C)CC5)cc4)cc3C2=O)c1C
InChIInChI=1S/C30H31N3O3/c1-19-13-15-32(16-14-19)18-22-7-10-24(11-8-22)31-28(34)23-9-12-25-26(17-23)30(36)33(29(25)35)27-6-4-5-20(2)21(27)3/h4-12,17,19H,13-16,18H2,1-3H3,(H,31,34)
InChIKeyBJEPAYVKNINCTH-UHFFFAOYSA-N
XLogP5.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108760658
2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108760646
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42858990
4-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoic acid
CID 46772046
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 92671720
4-chloro-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide
CID 108760627
2-(2,3-dimethylphenyl)-N-[2-(4-methylanilino)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108767308
N-(4-hydroxyphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1364800
N-(4-bromophenyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43919557
N-(3-chloro-4-methylphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 7900395
N-(4-butylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 30388448
2-(2,3-dimethylphenyl)-1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 28924798

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide (CID 108760669) is 2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide is Cc1cccc(N2C(=O)c3ccc(C(=O)Nc4ccc(CN5CCC(C)CC5)cc4)cc3C2=O)c1C.
What is the InChIKey of 2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is BJEPAYVKNINCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-19-13-15-32(16-14-19)18-22-7-10-24(11-8-22)31-28(34)23-9-12-25-26(17-23)30(36)33(29(25)35)27-6-4-5-20(2)21(27)3/h4-12,17,19H,13-16,18H2,1-3H3,(H,31,34).
What are the key properties of 2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide?
2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108760669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).