7-[ethyl(methyl)amino]-3-(2-oxopropyliminomethyl)chromen-2-one

C16H18N2O3 — CID 158461464

IUPAC7-[ethyl(methyl)amino]-3-(2-oxopropyliminomethyl)chromen-2-one
SMILESCCN(C)c1ccc2cc(/C=N/CC(C)=O)c(=O)oc2c1
InChIInChI=1S/C16H18N2O3/c1-4-18(3)14-6-5-12-7-13(10-17-9-11(2)19)16(20)21-15(12)8-14/h5-8,10H,4,9H2,1-3H3/b17-10+
InChIKeyHBHKCIUXRZCZFG-LICLKQGHSA-N
MW286.33 g/mol
LogP2.26
Rot. Bonds5

About 7-[ethyl(methyl)amino]-3-(2-oxopropyliminomethyl)chromen-2-one

7-[ethyl(methyl)amino]-3-(2-oxopropyliminomethyl)chromen-2-one (PubChem CID 158461464) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 7-[ethyl(methyl)amino]-3-(2-oxopropyliminomethyl)chromen-2-one.

Molecular Properties

Compound Name7-[ethyl(methyl)amino]-3-(2-oxopropyliminomethyl)chromen-2-one
PubChem CID158461464
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name7-[ethyl(methyl)amino]-3-(2-oxopropyliminomethyl)chromen-2-one
SMILESCCN(C)c1ccc2cc(/C=N/CC(C)=O)c(=O)oc2c1
InChIInChI=1S/C16H18N2O3/c1-4-18(3)14-6-5-12-7-13(10-17-9-11(2)19)16(20)21-15(12)8-14/h5-8,10H,4,9H2,1-3H3/b17-10+
InChIKeyHBHKCIUXRZCZFG-LICLKQGHSA-N
XLogP2.26
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866
7-(diethylamino)-3-[(4-hydroxyphenyl)iminomethyl]chromen-2-one
CID 71551316
7-(diethylamino)-3-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]chromen-2-one
CID 177401762
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
7-[ethyl(methyl)amino]chromen-2-one
CID 154538334
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one
CID 89098687
3-acetyl-7-[2-fluoroethyl(methyl)amino]chromen-2-one
CID 86046729
[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium
CID 166593954
N-(2-ethenyliminobut-3-enyl)-7-[ethyl(methyl)amino]-2-oxochromene-3-carboxamide
CID 144622706
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
[7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane
CID 142122971

Frequently Asked Questions

What is the IUPAC name of 7-[ethyl(methyl)amino]-3-(2-oxopropyliminomethyl)chromen-2-one?
The IUPAC name of 7-[ethyl(methyl)amino]-3-(2-oxopropyliminomethyl)chromen-2-one (CID 158461464) is 7-[ethyl(methyl)amino]-3-(2-oxopropyliminomethyl)chromen-2-one.
What is the SMILES notation for 7-[ethyl(methyl)amino]-3-(2-oxopropyliminomethyl)chromen-2-one?
The canonical SMILES for 7-[ethyl(methyl)amino]-3-(2-oxopropyliminomethyl)chromen-2-one is CCN(C)c1ccc2cc(/C=N/CC(C)=O)c(=O)oc2c1.
What is the InChIKey of 7-[ethyl(methyl)amino]-3-(2-oxopropyliminomethyl)chromen-2-one?
The InChIKey is HBHKCIUXRZCZFG-LICLKQGHSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-4-18(3)14-6-5-12-7-13(10-17-9-11(2)19)16(20)21-15(12)8-14/h5-8,10H,4,9H2,1-3H3/b17-10+.
What are the key properties of 7-[ethyl(methyl)amino]-3-(2-oxopropyliminomethyl)chromen-2-one?
7-[ethyl(methyl)amino]-3-(2-oxopropyliminomethyl)chromen-2-one has a molecular weight of 286.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[ethyl(methyl)amino]-3-(2-oxopropyliminomethyl)chromen-2-one is sourced from PubChem (CID 158461464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).