2-[[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide

C22H32ClN3O3 — CID 78821414

IUPAC2-[[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide
SMILESCCN(CC(=O)NC(C)C)CC(=O)N(C)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C22H32ClN3O3/c1-5-26(14-20(28)24-16(2)3)15-21(29)25(4)22(13-9-8-12-19(22)27)17-10-6-7-11-18(17)23/h6-7,10-11,16H,5,8-9,12-15H2,1-4H3,(H,24,28)
InChIKeyQRSOFGKEQUYFKK-UHFFFAOYSA-N
MW421.97 g/mol
LogP2.98
Rot. Bonds8

About 2-[[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide

2-[[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide (PubChem CID 78821414) has the molecular formula C22H32ClN3O3 and a molecular weight of 421.97 g/mol. Its IUPAC name is 2-[[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide
PubChem CID78821414
Molecular FormulaC22H32ClN3O3
Molecular Weight421.97 g/mol
Exact Mass421.21
IUPAC Name2-[[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide
SMILESCCN(CC(=O)NC(C)C)CC(=O)N(C)C1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C22H32ClN3O3/c1-5-26(14-20(28)24-16(2)3)15-21(29)25(4)22(13-9-8-12-19(22)27)17-10-6-7-11-18(17)23/h6-7,10-11,16H,5,8-9,12-15H2,1-4H3,(H,24,28)
InChIKeyQRSOFGKEQUYFKK-UHFFFAOYSA-N
XLogP2.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate
CID 55443861
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-4-(dimethylamino)-N-methylbutanamide
CID 175063270
propan-2-yl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 170263505
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate
CID 146651319
1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 139320477
ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate
CID 163956305
4-chloro-N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylbenzamide
CID 2354551
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate
CID 153445532
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride
CID 162717070
2-(2-chlorophenyl)-2-[hydroxy(methyl)amino]cyclohexan-1-one
CID 135034218
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 55584012
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 155297367

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide (CID 78821414) is 2-[[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide is CCN(CC(=O)NC(C)C)CC(=O)N(C)C1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of 2-[[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide?
The InChIKey is QRSOFGKEQUYFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O3/c1-5-26(14-20(28)24-16(2)3)15-21(29)25(4)22(13-9-8-12-19(22)27)17-10-6-7-11-18(17)23/h6-7,10-11,16H,5,8-9,12-15H2,1-4H3,(H,24,28).
What are the key properties of 2-[[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide?
2-[[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide has a molecular weight of 421.97 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl]-ethylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 78821414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).