N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-oxochromene-3-carboxamide

C21H19ClN2O4 — CID 18112982

IUPACN-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-oxochromene-3-carboxamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H19ClN2O4/c1-3-24(12-19(25)23-17-11-15(22)9-8-13(17)2)20(26)16-10-14-6-4-5-7-18(14)28-21(16)27/h4-11H,3,12H2,1-2H3,(H,23,25)
InChIKeyPFULQCHOLWXFSJ-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.86
Rot. Bonds5

About N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-oxochromene-3-carboxamide

N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-oxochromene-3-carboxamide (PubChem CID 18112982) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-oxochromene-3-carboxamide
PubChem CID18112982
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC NameN-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-oxochromene-3-carboxamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H19ClN2O4/c1-3-24(12-19(25)23-17-11-15(22)9-8-13(17)2)20(26)16-10-14-6-4-5-7-18(14)28-21(16)27/h4-11H,3,12H2,1-2H3,(H,23,25)
InChIKeyPFULQCHOLWXFSJ-UHFFFAOYSA-N
XLogP3.86
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[ethyl-[2-(2-methylphenoxy)acetyl]amino]acetamide
CID 7761058
3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid
CID 61008302
2-[[2-(2-acetamidophenoxy)acetyl]-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 9017928
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-indol-1-ylpropanamide
CID 18112996
(E)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide
CID 8960410
[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 8636423
N-(5-chloro-2-methylphenyl)-2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetamide
CID 8908053
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-ethylbenzamide
CID 16552137
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-(2-oxoquinoxalin-1-yl)acetamide
CID 24686704
(3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7761065
N-ethyl-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 94489620
[2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 8810265

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-oxochromene-3-carboxamide (CID 18112982) is N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-oxochromene-3-carboxamide is CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-oxochromene-3-carboxamide?
The InChIKey is PFULQCHOLWXFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-3-24(12-19(25)23-17-11-15(22)9-8-13(17)2)20(26)16-10-14-6-4-5-7-18(14)28-21(16)27/h4-11H,3,12H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-oxochromene-3-carboxamide?
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-oxochromene-3-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 18112982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).