ethyl N-[4-[[1-(2-methoxyphenyl)ethylamino]methyl]-2-oxochromen-7-yl]carbamate

C22H24N2O5 — CID 4850783

IUPACethyl N-[4-[[1-(2-methoxyphenyl)ethylamino]methyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CNC(C)c3ccccc3OC)cc(=O)oc2c1
InChIInChI=1S/C22H24N2O5/c1-4-28-22(26)24-16-9-10-18-15(11-21(25)29-20(18)12-16)13-23-14(2)17-7-5-6-8-19(17)27-3/h5-12,14,23H,4,13H2,1-3H3,(H,24,26)
InChIKeyNKGODIXCUZZCTK-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.22
Rot. Bonds7

About ethyl N-[4-[[1-(2-methoxyphenyl)ethylamino]methyl]-2-oxochromen-7-yl]carbamate

ethyl N-[4-[[1-(2-methoxyphenyl)ethylamino]methyl]-2-oxochromen-7-yl]carbamate (PubChem CID 4850783) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl N-[4-[[1-(2-methoxyphenyl)ethylamino]methyl]-2-oxochromen-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[1-(2-methoxyphenyl)ethylamino]methyl]-2-oxochromen-7-yl]carbamate
PubChem CID4850783
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nameethyl N-[4-[[1-(2-methoxyphenyl)ethylamino]methyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CNC(C)c3ccccc3OC)cc(=O)oc2c1
InChIInChI=1S/C22H24N2O5/c1-4-28-22(26)24-16-9-10-18-15(11-21(25)29-20(18)12-16)13-23-14(2)17-7-5-6-8-19(17)27-3/h5-12,14,23H,4,13H2,1-3H3,(H,24,26)
InChIKeyNKGODIXCUZZCTK-UHFFFAOYSA-N
XLogP4.22
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[1-(2-methoxyphenyl)ethylamino]methyl]-2-oxochromen-7-yl]carbamate?
The IUPAC name of ethyl N-[4-[[1-(2-methoxyphenyl)ethylamino]methyl]-2-oxochromen-7-yl]carbamate (CID 4850783) is ethyl N-[4-[[1-(2-methoxyphenyl)ethylamino]methyl]-2-oxochromen-7-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[[1-(2-methoxyphenyl)ethylamino]methyl]-2-oxochromen-7-yl]carbamate?
The canonical SMILES for ethyl N-[4-[[1-(2-methoxyphenyl)ethylamino]methyl]-2-oxochromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(CNC(C)c3ccccc3OC)cc(=O)oc2c1.
What is the InChIKey of ethyl N-[4-[[1-(2-methoxyphenyl)ethylamino]methyl]-2-oxochromen-7-yl]carbamate?
The InChIKey is NKGODIXCUZZCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-4-28-22(26)24-16-9-10-18-15(11-21(25)29-20(18)12-16)13-23-14(2)17-7-5-6-8-19(17)27-3/h5-12,14,23H,4,13H2,1-3H3,(H,24,26).
What are the key properties of ethyl N-[4-[[1-(2-methoxyphenyl)ethylamino]methyl]-2-oxochromen-7-yl]carbamate?
ethyl N-[4-[[1-(2-methoxyphenyl)ethylamino]methyl]-2-oxochromen-7-yl]carbamate has a molecular weight of 396.44 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[1-(2-methoxyphenyl)ethylamino]methyl]-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 4850783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).