(2-oxochromen-3-yl)methyl N-[2-(diethylamino)ethyl]carbamate

C17H22N2O4 — CID 139325094

IUPAC(2-oxochromen-3-yl)methyl N-[2-(diethylamino)ethyl]carbamate
SMILESCCN(CC)CCNC(=O)OCc1cc2ccccc2oc1=O
InChIInChI=1S/C17H22N2O4/c1-3-19(4-2)10-9-18-17(21)22-12-14-11-13-7-5-6-8-15(13)23-16(14)20/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,18,21)
InChIKeyYFHJEKPKSOZOFT-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.36
Rot. Bonds7

About (2-oxochromen-3-yl)methyl N-[2-(diethylamino)ethyl]carbamate

(2-oxochromen-3-yl)methyl N-[2-(diethylamino)ethyl]carbamate (PubChem CID 139325094) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2-oxochromen-3-yl)methyl N-[2-(diethylamino)ethyl]carbamate.

Molecular Properties

Compound Name(2-oxochromen-3-yl)methyl N-[2-(diethylamino)ethyl]carbamate
PubChem CID139325094
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(2-oxochromen-3-yl)methyl N-[2-(diethylamino)ethyl]carbamate
SMILESCCN(CC)CCNC(=O)OCc1cc2ccccc2oc1=O
InChIInChI=1S/C17H22N2O4/c1-3-19(4-2)10-9-18-17(21)22-12-14-11-13-7-5-6-8-15(13)23-16(14)20/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,18,21)
InChIKeyYFHJEKPKSOZOFT-UHFFFAOYSA-N
XLogP2.36
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-3-yl)methyl N-[2-(diethylamino)ethyl]carbamate?
The IUPAC name of (2-oxochromen-3-yl)methyl N-[2-(diethylamino)ethyl]carbamate (CID 139325094) is (2-oxochromen-3-yl)methyl N-[2-(diethylamino)ethyl]carbamate.
What is the SMILES notation for (2-oxochromen-3-yl)methyl N-[2-(diethylamino)ethyl]carbamate?
The canonical SMILES for (2-oxochromen-3-yl)methyl N-[2-(diethylamino)ethyl]carbamate is CCN(CC)CCNC(=O)OCc1cc2ccccc2oc1=O.
What is the InChIKey of (2-oxochromen-3-yl)methyl N-[2-(diethylamino)ethyl]carbamate?
The InChIKey is YFHJEKPKSOZOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-19(4-2)10-9-18-17(21)22-12-14-11-13-7-5-6-8-15(13)23-16(14)20/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,18,21).
What are the key properties of (2-oxochromen-3-yl)methyl N-[2-(diethylamino)ethyl]carbamate?
(2-oxochromen-3-yl)methyl N-[2-(diethylamino)ethyl]carbamate has a molecular weight of 318.37 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-3-yl)methyl N-[2-(diethylamino)ethyl]carbamate is sourced from PubChem (CID 139325094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).