7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one

C19H26N2O2 — CID 123988591

IUPAC7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one
SMILESCCN(CC)c1ccc2c(C)c(C=CC(C)NC)c(=O)oc2c1
InChIInChI=1S/C19H26N2O2/c1-6-21(7-2)15-9-11-16-14(4)17(10-8-13(3)20-5)19(22)23-18(16)12-15/h8-13,20H,6-7H2,1-5H3
InChIKeyHQEMKPPZXRWLIJ-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.57
Rot. Bonds6

About 7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one

7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one (PubChem CID 123988591) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one
PubChem CID123988591
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one
SMILESCCN(CC)c1ccc2c(C)c(C=CC(C)NC)c(=O)oc2c1
InChIInChI=1S/C19H26N2O2/c1-6-21(7-2)15-9-11-16-14(4)17(10-8-13(3)20-5)19(22)23-18(16)12-15/h8-13,20H,6-7H2,1-5H3
InChIKeyHQEMKPPZXRWLIJ-UHFFFAOYSA-N
XLogP3.57
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.57
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

3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 155705083
7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one
CID 163232830
6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione
CID 142217669
3-bromo-4-chloro-7-(diethylamino)chromen-2-one
CID 648878
1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea
CID 155169454
3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione
CID 10085865
3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid
CID 162436670
3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one
CID 659315
7-(diethylamino)-4-methyl-3-pyrimidin-2-ylchromen-2-one
CID 89333106
7-(diethylamino)-4-propan-2-yl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]chromen-2-one
CID 163232820
4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 139179786
4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile
CID 163286864

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one (CID 123988591) is 7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one is CCN(CC)c1ccc2c(C)c(C=CC(C)NC)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one?
The InChIKey is HQEMKPPZXRWLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-6-21(7-2)15-9-11-16-14(4)17(10-8-13(3)20-5)19(22)23-18(16)12-15/h8-13,20H,6-7H2,1-5H3.
What are the key properties of 7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one?
7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one has a molecular weight of 314.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one is sourced from PubChem (CID 123988591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).