ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate

C20H28N2O4 — CID 43061695

IUPACethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CN(C)C(C)C(C)(C)C)cc(=O)oc2c1
InChIInChI=1S/C20H28N2O4/c1-7-25-19(24)21-15-8-9-16-14(10-18(23)26-17(16)11-15)12-22(6)13(2)20(3,4)5/h8-11,13H,7,12H2,1-6H3,(H,21,24)
InChIKeyUCIJBASIXQJSOC-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.23
Rot. Bonds5

About ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate

ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate (PubChem CID 43061695) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate
PubChem CID43061695
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nameethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(CN(C)C(C)C(C)(C)C)cc(=O)oc2c1
InChIInChI=1S/C20H28N2O4/c1-7-25-19(24)21-15-8-9-16-14(10-18(23)26-17(16)11-15)12-22(6)13(2)20(3,4)5/h8-11,13H,7,12H2,1-6H3,(H,21,24)
InChIKeyUCIJBASIXQJSOC-UHFFFAOYSA-N
XLogP4.23
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate
CID 43049888
ethyl N-[4-[[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]methyl]-2-oxochromen-7-yl]carbamate
CID 55351227
[(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 146254066
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405594
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium
CID 8016852
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603
ethyl N-[4-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxochromen-7-yl]carbamate
CID 26990190
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864026
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 41463805

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate?
The IUPAC name of ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate (CID 43061695) is ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate?
The canonical SMILES for ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(CN(C)C(C)C(C)(C)C)cc(=O)oc2c1.
What is the InChIKey of ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate?
The InChIKey is UCIJBASIXQJSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-7-25-19(24)21-15-8-9-16-14(10-18(23)26-17(16)11-15)12-22(6)13(2)20(3,4)5/h8-11,13H,7,12H2,1-6H3,(H,21,24).
What are the key properties of ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate?
ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate has a molecular weight of 360.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 43061695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).