[4-[1-(3-chlorophenyl)-4-(2,3-dioxopiperazin-1-yl)cyclohexyl]-2-methylbutan-2-yl] carbamate

C22H30ClN3O4 — CID 174600068

IUPAC[4-[1-(3-chlorophenyl)-4-(2,3-dioxopiperazin-1-yl)cyclohexyl]-2-methylbutan-2-yl] carbamate
SMILESCC(C)(CCC1(c2cccc(Cl)c2)CCC(N2CCNC(=O)C2=O)CC1)OC(N)=O
InChIInChI=1S/C22H30ClN3O4/c1-21(2,30-20(24)29)10-11-22(15-4-3-5-16(23)14-15)8-6-17(7-9-22)26-13-12-25-18(27)19(26)28/h3-5,14,17H,6-13H2,1-2H3,(H2,24,29)(H,25,27)
InChIKeyBMEAAPIGDBFEED-UHFFFAOYSA-N
MW435.95 g/mol
LogP3.13
Rot. Bonds6

About [4-[1-(3-chlorophenyl)-4-(2,3-dioxopiperazin-1-yl)cyclohexyl]-2-methylbutan-2-yl] carbamate

[4-[1-(3-chlorophenyl)-4-(2,3-dioxopiperazin-1-yl)cyclohexyl]-2-methylbutan-2-yl] carbamate (PubChem CID 174600068) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is [4-[1-(3-chlorophenyl)-4-(2,3-dioxopiperazin-1-yl)cyclohexyl]-2-methylbutan-2-yl] carbamate.

Molecular Properties

Compound Name[4-[1-(3-chlorophenyl)-4-(2,3-dioxopiperazin-1-yl)cyclohexyl]-2-methylbutan-2-yl] carbamate
PubChem CID174600068
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Name[4-[1-(3-chlorophenyl)-4-(2,3-dioxopiperazin-1-yl)cyclohexyl]-2-methylbutan-2-yl] carbamate
SMILESCC(C)(CCC1(c2cccc(Cl)c2)CCC(N2CCNC(=O)C2=O)CC1)OC(N)=O
InChIInChI=1S/C22H30ClN3O4/c1-21(2,30-20(24)29)10-11-22(15-4-3-5-16(23)14-15)8-6-17(7-9-22)26-13-12-25-18(27)19(26)28/h3-5,14,17H,6-13H2,1-2H3,(H2,24,29)(H,25,27)
InChIKeyBMEAAPIGDBFEED-UHFFFAOYSA-N
XLogP3.13
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(3-chlorophenyl)-4-oxocyclohexyl]-2-methylbutan-2-yl] carbamate
CID 151770932
[4-[4-(5-amino-6-oxo-3-pyridin-3-ylpyridazin-1-yl)-1-(3-chlorophenyl)cyclohexyl]-2-methylbutan-2-yl] carbamate
CID 175262686
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;tert-butyl N-[[1-(3-chlorophenyl)-4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate
CID 158359792
3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid
CID 71201834
tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 71184344
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride
CID 89350383
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one
CID 70296560
4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]benzamide;hydrochloride
CID 71184532
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one
CID 70297048
(8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 70297118
5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride
CID 71184627
1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-butylimidazolidin-2-one
CID 71184611

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-chlorophenyl)-4-(2,3-dioxopiperazin-1-yl)cyclohexyl]-2-methylbutan-2-yl] carbamate?
The IUPAC name of [4-[1-(3-chlorophenyl)-4-(2,3-dioxopiperazin-1-yl)cyclohexyl]-2-methylbutan-2-yl] carbamate (CID 174600068) is [4-[1-(3-chlorophenyl)-4-(2,3-dioxopiperazin-1-yl)cyclohexyl]-2-methylbutan-2-yl] carbamate.
What is the SMILES notation for [4-[1-(3-chlorophenyl)-4-(2,3-dioxopiperazin-1-yl)cyclohexyl]-2-methylbutan-2-yl] carbamate?
The canonical SMILES for [4-[1-(3-chlorophenyl)-4-(2,3-dioxopiperazin-1-yl)cyclohexyl]-2-methylbutan-2-yl] carbamate is CC(C)(CCC1(c2cccc(Cl)c2)CCC(N2CCNC(=O)C2=O)CC1)OC(N)=O.
What is the InChIKey of [4-[1-(3-chlorophenyl)-4-(2,3-dioxopiperazin-1-yl)cyclohexyl]-2-methylbutan-2-yl] carbamate?
The InChIKey is BMEAAPIGDBFEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4/c1-21(2,30-20(24)29)10-11-22(15-4-3-5-16(23)14-15)8-6-17(7-9-22)26-13-12-25-18(27)19(26)28/h3-5,14,17H,6-13H2,1-2H3,(H2,24,29)(H,25,27).
What are the key properties of [4-[1-(3-chlorophenyl)-4-(2,3-dioxopiperazin-1-yl)cyclohexyl]-2-methylbutan-2-yl] carbamate?
[4-[1-(3-chlorophenyl)-4-(2,3-dioxopiperazin-1-yl)cyclohexyl]-2-methylbutan-2-yl] carbamate has a molecular weight of 435.95 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-chlorophenyl)-4-(2,3-dioxopiperazin-1-yl)cyclohexyl]-2-methylbutan-2-yl] carbamate is sourced from PubChem (CID 174600068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).