N-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide

C25H20ClN3O4 — CID 14996846

IUPACN-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide
SMILESCN(C(=O)CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H20ClN3O4/c1-27(18-13-11-17(26)12-14-18)22(30)15-28(19-7-3-2-4-8-19)23(31)16-29-24(32)20-9-5-6-10-21(20)25(29)33/h2-14H,15-16H2,1H3
InChIKeyIOCDTHBFBSHWGW-UHFFFAOYSA-N
MW461.91 g/mol
LogP3.63
Rot. Bonds6

About N-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide

N-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide (PubChem CID 14996846) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is N-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide.

Molecular Properties

Compound NameN-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide
PubChem CID14996846
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC NameN-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide
SMILESCN(C(=O)CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H20ClN3O4/c1-27(18-13-11-17(26)12-14-18)22(30)15-28(19-7-3-2-4-8-19)23(31)16-29-24(32)20-9-5-6-10-21(20)25(29)33/h2-14H,15-16H2,1H3
InChIKeyIOCDTHBFBSHWGW-UHFFFAOYSA-N
XLogP3.63
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 53.63
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

2-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-phenylacetamide
CID 884073
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-methyl-N-phenylacetamide
CID 113201346
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methyl-N-(4-methylphenyl)acetamide
CID 60622034
N-(3-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide
CID 19754764
N-(2,4-dichloro-3-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 22113013
2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methylanilino)acetic acid
CID 67782299
2-(1,3-dioxoisoindol-2-yl)-N-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methylpent-3-enyl)acetamide
CID 10625922
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 16808298
N-benzhydryl-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 8918958
N-(4-chlorophenyl)sulfonyl-2-(1,3-dioxoisoindol-2-yl)-N-(4-ethoxyphenyl)acetamide
CID 1180349
3-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-N-methylpropanamide
CID 94626265
2-[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-phenylacetamide
CID 2705880

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide?
The IUPAC name of N-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide (CID 14996846) is N-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide.
What is the SMILES notation for N-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide?
The canonical SMILES for N-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide is CN(C(=O)CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide?
The InChIKey is IOCDTHBFBSHWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-27(18-13-11-17(26)12-14-18)22(30)15-28(19-7-3-2-4-8-19)23(31)16-29-24(32)20-9-5-6-10-21(20)25(29)33/h2-14H,15-16H2,1H3.
What are the key properties of N-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide?
N-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide has a molecular weight of 461.91 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-N-methylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide is sourced from PubChem (CID 14996846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).