N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide

C24H29ClN2O4 — CID 55377267

IUPACN-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide
SMILESCN(C(=O)CCN1C(=O)C2CCCCC2C1=O)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C24H29ClN2O4/c1-26(24(14-7-6-12-20(24)28)18-10-4-5-11-19(18)25)21(29)13-15-27-22(30)16-8-2-3-9-17(16)23(27)31/h4-5,10-11,16-17H,2-3,6-9,12-15H2,1H3
InChIKeyDGNGARRLIWRTCK-UHFFFAOYSA-N
MW444.96 g/mol
LogP3.70
Rot. Bonds5

About N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide

N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide (PubChem CID 55377267) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide
PubChem CID55377267
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC NameN-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide
SMILESCN(C(=O)CCN1C(=O)C2CCCCC2C1=O)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C24H29ClN2O4/c1-26(24(14-7-6-12-20(24)28)18-10-4-5-11-19(18)25)21(29)13-15-27-22(30)16-8-2-3-9-17(16)23(27)31/h4-5,10-11,16-17H,2-3,6-9,12-15H2,1H3
InChIKeyDGNGARRLIWRTCK-UHFFFAOYSA-N
XLogP3.70
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.70
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-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 42921185
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-4-(dimethylamino)-N-methylbutanamide
CID 175063270
1-[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-N,N-dimethylpiperidine-4-carboxamide
CID 78825833
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-N-methylacetamide
CID 55583850
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[2-(2-hydroxyethyl)piperidin-1-yl]-N-methylacetamide
CID 78820921
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 55584012
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate
CID 55443861
2-(2-chlorophenyl)-2-[hydroxy(methyl)amino]cyclohexan-1-one
CID 135034218
(2S)-N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylpyrrolidine-2-carboxamide
CID 139320616
4-chloro-N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylbenzamide
CID 2354551
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 17402160
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 78821648

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide?
The IUPAC name of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide (CID 55377267) is N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide is CN(C(=O)CCN1C(=O)C2CCCCC2C1=O)C1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide?
The InChIKey is DGNGARRLIWRTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-26(24(14-7-6-12-20(24)28)18-10-4-5-11-19(18)25)21(29)13-15-27-22(30)16-8-2-3-9-17(16)23(27)31/h4-5,10-11,16-17H,2-3,6-9,12-15H2,1H3.
What are the key properties of N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide?
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide has a molecular weight of 444.96 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide is sourced from PubChem (CID 55377267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).