[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2H-chromene-3-carboxylate

C21H20N2O5 — CID 27199501

IUPAC[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESNC(=O)CCN(C(=O)COC(=O)C1=Cc2ccccc2OC1)c1ccccc1
InChIInChI=1S/C21H20N2O5/c22-19(24)10-11-23(17-7-2-1-3-8-17)20(25)14-28-21(26)16-12-15-6-4-5-9-18(15)27-13-16/h1-9,12H,10-11,13-14H2,(H2,22,24)
InChIKeyIMSIPGKAWOSEPI-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.91
Rot. Bonds7

About [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2H-chromene-3-carboxylate

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2H-chromene-3-carboxylate (PubChem CID 27199501) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2H-chromene-3-carboxylate
PubChem CID27199501
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESNC(=O)CCN(C(=O)COC(=O)C1=Cc2ccccc2OC1)c1ccccc1
InChIInChI=1S/C21H20N2O5/c22-19(24)10-11-23(17-7-2-1-3-8-17)20(25)14-28-21(26)16-12-15-6-4-5-9-18(15)27-13-16/h1-9,12H,10-11,13-14H2,(H2,22,24)
InChIKeyIMSIPGKAWOSEPI-UHFFFAOYSA-N
XLogP1.91
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 4-benzoylbenzoate
CID 24526690
[2-(methylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742887
[2-(benzylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 24981343
[2-(4-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741779
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 46644800
[2-(methylcarbamoylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8743856
3-amino-N-(3-amino-3-oxopropyl)-N-phenylpropanamide
CID 119275160
(2-oxo-2-phenothiazin-10-ylethyl) 2H-chromene-3-carboxylate
CID 8742264
[2-(2-fluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742118
[2-(3,5-dichloroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741886
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 27592198
[2-(2,5-difluorophenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8743568

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2H-chromene-3-carboxylate (CID 27199501) is [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2H-chromene-3-carboxylate is NC(=O)CCN(C(=O)COC(=O)C1=Cc2ccccc2OC1)c1ccccc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
The InChIKey is IMSIPGKAWOSEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c22-19(24)10-11-23(17-7-2-1-3-8-17)20(25)14-28-21(26)16-12-15-6-4-5-9-18(15)27-13-16/h1-9,12H,10-11,13-14H2,(H2,22,24).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2H-chromene-3-carboxylate?
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2H-chromene-3-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 27199501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).