[2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate

C26H29NO6 — CID 2626623

IUPAC[2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2)NC1CCCCCCC1
InChIInChI=1S/C26H29NO6/c28-24(27-19-8-4-2-1-3-5-9-19)17-33-26(30)21-11-7-6-10-20(21)25(29)18-12-13-22-23(16-18)32-15-14-31-22/h6-7,10-13,16,19H,1-5,8-9,14-15,17H2,(H,27,28)
InChIKeyKPXKUXDSZKDAPF-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.07
Rot. Bonds6

About [2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate

[2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate (PubChem CID 2626623) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
PubChem CID2626623
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2)NC1CCCCCCC1
InChIInChI=1S/C26H29NO6/c28-24(27-19-8-4-2-1-3-5-9-19)17-33-26(30)21-11-7-6-10-20(21)25(29)18-12-13-22-23(16-18)32-15-14-31-22/h6-7,10-13,16,19H,1-5,8-9,14-15,17H2,(H,27,28)
InChIKeyKPXKUXDSZKDAPF-UHFFFAOYSA-N
XLogP4.07
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 40833885
[2-(cyclohexylamino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2435041
[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2370567
[2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 35792986
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 8656476
[2-(cyclopropylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2630625
[2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 7456986
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 42968152
(2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 35525952
(4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 2626499
[2-(cycloheptylamino)-2-oxoethyl] 2-chlorobenzoate
CID 4804286
[2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580285

Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate (CID 2626623) is [2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate is O=C(COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2)NC1CCCCCCC1.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
The InChIKey is KPXKUXDSZKDAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6/c28-24(27-19-8-4-2-1-3-5-9-19)17-33-26(30)21-11-7-6-10-20(21)25(29)18-12-13-22-23(16-18)32-15-14-31-22/h6-7,10-13,16,19H,1-5,8-9,14-15,17H2,(H,27,28).
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate?
[2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate has a molecular weight of 451.52 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate is sourced from PubChem (CID 2626623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).