3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide

C21H29N3O3 — CID 155705083

IUPAC3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
SMILESCCN(CC)c1ccc2c(C)c(C=CC(=O)NCCN(C)C)c(=O)oc2c1
InChIInChI=1S/C21H29N3O3/c1-6-24(7-2)16-8-9-17-15(3)18(21(26)27-19(17)14-16)10-11-20(25)22-12-13-23(4)5/h8-11,14H,6-7,12-13H2,1-5H3,(H,22,25)
InChIKeyRVZWEFPKKQACRJ-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.64
Rot. Bonds8

About 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide

3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide (PubChem CID 155705083) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
PubChem CID155705083
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
SMILESCCN(CC)c1ccc2c(C)c(C=CC(=O)NCCN(C)C)c(=O)oc2c1
InChIInChI=1S/C21H29N3O3/c1-6-24(7-2)16-8-9-17-15(3)18(21(26)27-19(17)14-16)10-11-20(25)22-12-13-23(4)5/h8-11,14H,6-7,12-13H2,1-5H3,(H,22,25)
InChIKeyRVZWEFPKKQACRJ-UHFFFAOYSA-N
XLogP2.64
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one
CID 123988591
1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea
CID 155169454
3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide
CID 167146206
3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid
CID 162436670
4-[(E)-3-[7-(dipropylamino)-4-methyl-2-oxochromen-3-yl]prop-2-enyl]benzoic acid
CID 139577696
(E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 146187399
2-[[7-(diethylamino)-2-oxo-3-[(E)-3-oxo-3-phenylprop-1-enyl]chromen-4-yl]amino]-4-sulfanylbutanoic acid
CID 102585000
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate
CID 164804564
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
4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 139179786
N-[2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl]acetamide
CID 167146208
7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one
CID 163232830

Frequently Asked Questions

What is the IUPAC name of 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide?
The IUPAC name of 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide (CID 155705083) is 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide.
What is the SMILES notation for 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide?
The canonical SMILES for 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide is CCN(CC)c1ccc2c(C)c(C=CC(=O)NCCN(C)C)c(=O)oc2c1.
What is the InChIKey of 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide?
The InChIKey is RVZWEFPKKQACRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-6-24(7-2)16-8-9-17-15(3)18(21(26)27-19(17)14-16)10-11-20(25)22-12-13-23(4)5/h8-11,14H,6-7,12-13H2,1-5H3,(H,22,25).
What are the key properties of 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide?
3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide has a molecular weight of 371.48 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 155705083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).