[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C22H29ClN2O6 — CID 55475819

IUPAC[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(COC(=O)c1cc(Cl)c2c(c1)OCCO2)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C22H29ClN2O6/c23-17-12-16(13-18-20(17)30-11-10-29-18)21(27)31-14-19(26)24-15-22(4-2-1-3-5-22)25-6-8-28-9-7-25/h12-13H,1-11,14-15H2,(H,24,26)
InChIKeyDIULRASJMZPLLJ-UHFFFAOYSA-N
MW452.94 g/mol
LogP2.42
Rot. Bonds6

About [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 55475819) has the molecular formula C22H29ClN2O6 and a molecular weight of 452.94 g/mol. Its IUPAC name is [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID55475819
Molecular FormulaC22H29ClN2O6
Molecular Weight452.94 g/mol
Exact Mass452.17
IUPAC Name[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(COC(=O)c1cc(Cl)c2c(c1)OCCO2)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C22H29ClN2O6/c23-17-12-16(13-18-20(17)30-11-10-29-18)21(27)31-14-19(26)24-15-22(4-2-1-3-5-22)25-6-8-28-9-7-25/h12-13H,1-11,14-15H2,(H,24,26)
InChIKeyDIULRASJMZPLLJ-UHFFFAOYSA-N
XLogP2.42
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730399
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 55536838
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide
CID 39176126
[3-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)oxy-2-oxopropyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707236
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8655642
2-(2-chlorophenoxy)-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide;hydrochloride
CID 20994960
2-(3,4-dichlorophenyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 2542286
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 43040015
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16569491
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate
CID 30700609
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 16572994
2-(3-chlorophenoxy)-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide;hydrochloride
CID 20994956

Frequently Asked Questions

What is the IUPAC name of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 55475819) is [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is O=C(COC(=O)c1cc(Cl)c2c(c1)OCCO2)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is DIULRASJMZPLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O6/c23-17-12-16(13-18-20(17)30-11-10-29-18)21(27)31-14-19(26)24-15-22(4-2-1-3-5-22)25-6-8-28-9-7-25/h12-13H,1-11,14-15H2,(H,24,26).
What are the key properties of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 452.94 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 55475819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).