(E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide

C20H26N2O3 — CID 108794148

IUPAC(E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESCCN(CC)CCCCNC(=O)/C=C/c1coc2ccccc2c1=O
InChIInChI=1S/C20H26N2O3/c1-3-22(4-2)14-8-7-13-21-19(23)12-11-16-15-25-18-10-6-5-9-17(18)20(16)24/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3,(H,21,23)/b12-11+
InChIKeyPAYRAROASDGJKB-VAWYXSNFSA-N
MW342.44 g/mol
LogP3.04
Rot. Bonds9

About (E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide

(E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108794148) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide
PubChem CID108794148
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide
SMILESCCN(CC)CCCCNC(=O)/C=C/c1coc2ccccc2c1=O
InChIInChI=1S/C20H26N2O3/c1-3-22(4-2)14-8-7-13-21-19(23)12-11-16-15-25-18-10-6-5-9-17(18)20(16)24/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3,(H,21,23)/b12-11+
InChIKeyPAYRAROASDGJKB-VAWYXSNFSA-N
XLogP3.04
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(6-hydroxyhexyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805840
(E)-N-ethyl-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794102
(E)-N-(2-ethylphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805864
(E)-N-(4-butoxyphenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794158
3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108745448
(E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 108794092
(E)-N-(2-fluorophenyl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805868
(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805807
(E)-N-ethyl-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792993
2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
CID 108794172
2-(1-benzofuran-3-yl)-N-[2-(diethylamino)ethyl]acetamide
CID 110463889
N,N,4-trimethyl-2-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]-1,3-thiazole-5-carboxamide
CID 108805886

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide (CID 108794148) is (E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide is CCN(CC)CCCCNC(=O)/C=C/c1coc2ccccc2c1=O.
What is the InChIKey of (E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
The InChIKey is PAYRAROASDGJKB-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-3-22(4-2)14-8-7-13-21-19(23)12-11-16-15-25-18-10-6-5-9-17(18)20(16)24/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3,(H,21,23)/b12-11+.
What are the key properties of (E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide?
(E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 342.44 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(diethylamino)butyl]-3-(4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108794148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).