[2-(2-methylpropylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate

C20H21NO4 — CID 2380052

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCC(C)CNC(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C20H21NO4/c1-13(2)11-21-18(22)12-24-20(23)19-14-7-3-5-9-16(14)25-17-10-6-4-8-15(17)19/h3-10,13,19H,11-12H2,1-2H3,(H,21,22)
InChIKeyKQDWCXOLZSZHHN-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.24
Rot. Bonds5

About [2-(2-methylpropylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate

[2-(2-methylpropylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate (PubChem CID 2380052) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate
PubChem CID2380052
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCC(C)CNC(=O)COC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C20H21NO4/c1-13(2)11-21-18(22)12-24-20(23)19-14-7-3-5-9-16(14)25-17-10-6-4-8-15(17)19/h3-10,13,19H,11-12H2,1-2H3,(H,21,22)
InChIKeyKQDWCXOLZSZHHN-UHFFFAOYSA-N
XLogP3.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Propantheline
CID 4934
Propantheline Bromide
CID 9279
Methantheline Bromide
CID 5883
Methantheline
CID 4097
(9H-xanthene-9-carbonyl)carbamic acid butyl ester
CID 9949202
N-(3-methoxypropyl)-9H-xanthene-9-carboxamide
CID 1928115
N-butyl-9H-xanthene-9-carboxamide
CID 1928177
N-(1-methoxypropan-2-yl)-9H-xanthene-9-carboxamide
CID 2905426
Xanthene-9-carboxylic acid, 2-(diethylamino)ethyl ester, hydrochloride
CID 214169
2-[4-(2-methylpropyl)phenyl]-N-[2-(2-oxochromen-6-yl)oxyethyl]propanamide
CID 137658877
(2-amino-2-oxoethyl) 9H-xanthene-9-carboxylate
CID 2380057
[2-(Cyclohexylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556394

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate (CID 2380052) is [2-(2-methylpropylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate is CC(C)CNC(=O)COC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
The InChIKey is KQDWCXOLZSZHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13(2)11-21-18(22)12-24-20(23)19-14-7-3-5-9-16(14)25-17-10-6-4-8-15(17)19/h3-10,13,19H,11-12H2,1-2H3,(H,21,22).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate?
[2-(2-methylpropylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 2380052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).