N-[(4-chlorophenyl)methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide

C25H21ClN2O4 — CID 31988277

IUPACN-[(4-chlorophenyl)methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)N(C)Cc4ccc(Cl)cc4)cc3C2=O)cc1
InChIInChI=1S/C25H21ClN2O4/c1-3-32-20-11-9-19(10-12-20)28-24(30)21-13-6-17(14-22(21)25(28)31)23(29)27(2)15-16-4-7-18(26)8-5-16/h4-14H,3,15H2,1-2H3
InChIKeyMFLRBLGLMLQGME-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.81
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide

N-[(4-chlorophenyl)methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide (PubChem CID 31988277) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
PubChem CID31988277
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)N(C)Cc4ccc(Cl)cc4)cc3C2=O)cc1
InChIInChI=1S/C25H21ClN2O4/c1-3-32-20-11-9-19(10-12-20)28-24(30)21-13-6-17(14-22(21)25(28)31)23(29)27(2)15-16-4-7-18(26)8-5-16/h4-14H,3,15H2,1-2H3
InChIKeyMFLRBLGLMLQGME-UHFFFAOYSA-N
XLogP4.81
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 46565896
2-(4-ethoxyphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 31799385
2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide
CID 56508953
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
N-[(4-ethoxyphenyl)methyl]-N,4-dimethylbenzamide
CID 78780692
N-[3-(4-chlorophenoxy)propyl]-N,2-dimethyl-1,3-dioxoisoindole-5-carboxamide
CID 55898733
N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119407220
N-[(4-chlorophenyl)methyl]-2-(furan-2-ylmethyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 31987257
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590106
4-ethoxy-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 78770402
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 42967095
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide
CID 27822823

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide (CID 31988277) is N-[(4-chlorophenyl)methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide is CCOc1ccc(N2C(=O)c3ccc(C(=O)N(C)Cc4ccc(Cl)cc4)cc3C2=O)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is MFLRBLGLMLQGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-3-32-20-11-9-19(10-12-20)28-24(30)21-13-6-17(14-22(21)25(28)31)23(29)27(2)15-16-4-7-18(26)8-5-16/h4-14H,3,15H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide?
N-[(4-chlorophenyl)methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 448.91 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 31988277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).