N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

C30H31N3O4 — CID 55548638

IUPACN-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESCN(C)Cc1ccc(-c2ccccc2CNC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C30H31N3O4/c1-32(2)18-20-9-11-21(12-10-20)25-8-4-3-6-23(25)17-31-28(34)22-13-14-26-27(16-22)30(36)33(29(26)35)19-24-7-5-15-37-24/h3-4,6,8-14,16,24H,5,7,15,17-19H2,1-2H3,(H,31,34)
InChIKeyRJUVIFCYKRSCAC-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.12
Rot. Bonds8

About N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 55548638) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
PubChem CID55548638
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC NameN-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESCN(C)Cc1ccc(-c2ccccc2CNC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C30H31N3O4/c1-32(2)18-20-9-11-21(12-10-20)25-8-4-3-6-23(25)17-31-28(34)22-13-14-26-27(16-22)30(36)33(29(26)35)19-24-7-5-15-37-24/h3-4,6,8-14,16,24H,5,7,15,17-19H2,1-2H3,(H,31,34)
InChIKeyRJUVIFCYKRSCAC-UHFFFAOYSA-N
XLogP4.12
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methylphenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 46653554
N-[(2-fluorophenyl)methyl]-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 26241420
N-[2-(2-methylphenyl)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55361052
N-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 1262389
N-methyl-N-[(4-methylphenyl)methyl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38046584
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]isoindole-5-carboxamide
CID 55780551
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119501012
N-(2-amino-2-methylpropyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119626953
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070
N-[(3-bromo-5-fluorophenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55907000
N-(2-methylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362773

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (CID 55548638) is N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is CN(C)Cc1ccc(-c2ccccc2CNC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1.
What is the InChIKey of N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is RJUVIFCYKRSCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-32(2)18-20-9-11-21(12-10-20)25-8-4-3-6-23(25)17-31-28(34)22-13-14-26-27(16-22)30(36)33(29(26)35)19-24-7-5-15-37-24/h3-4,6,8-14,16,24H,5,7,15,17-19H2,1-2H3,(H,31,34).
What are the key properties of N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 55548638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).