ethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate

C24H27N3O5 — CID 55351227

IUPACethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CN(C)CC(=O)Nc3ccccc3CC)cc(=O)oc2c1
InChIInChI=1S/C24H27N3O5/c1-4-16-8-6-7-9-20(16)26-22(28)15-27(3)14-17-12-23(29)32-21-13-18(10-11-19(17)21)25-24(30)31-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyMFNQHMNAPNIHNR-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.99
Rot. Bonds8

About ethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate

ethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate (PubChem CID 55351227) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate
PubChem CID55351227
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Nameethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CN(C)CC(=O)Nc3ccccc3CC)cc(=O)oc2c1
InChIInChI=1S/C24H27N3O5/c1-4-16-8-6-7-9-20(16)26-22(28)15-27(3)14-17-12-23(29)32-21-13-18(10-11-19(17)21)25-24(30)31-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyMFNQHMNAPNIHNR-UHFFFAOYSA-N
XLogP3.99
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 9303635
ethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate
CID 43049888
ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate
CID 43061695
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46795057
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374719
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate
CID 42450559
N-(4-fluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methyl-methylamino]acetamide
CID 9252835
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium
CID 8016852

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate?
The IUPAC name of ethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate (CID 55351227) is ethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate?
The canonical SMILES for ethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(CN(C)CC(=O)Nc3ccccc3CC)cc(=O)oc2c1.
What is the InChIKey of ethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate?
The InChIKey is MFNQHMNAPNIHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-4-16-8-6-7-9-20(16)26-22(28)15-27(3)14-17-12-23(29)32-21-13-18(10-11-19(17)21)25-24(30)31-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,25,30)(H,26,28).
What are the key properties of ethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate?
ethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate has a molecular weight of 437.50 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 55351227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).