N-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide

C22H24N2O3 — CID 166421625

IUPACN-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)NC2CCOc3c(CC)cccc32)c1
InChIInChI=1S/C22H24N2O3/c1-3-16-8-6-10-18-19(11-12-27-22(16)18)24-21(26)14-15-7-5-9-17(13-15)23-20(25)4-2/h4-10,13,19H,2-3,11-12,14H2,1H3,(H,23,25)(H,24,26)
InChIKeyYPDGSDXIHZQWGY-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.56
Rot. Bonds6

About N-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide

N-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166421625) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166421625
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC NameN-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)NC2CCOc3c(CC)cccc32)c1
InChIInChI=1S/C22H24N2O3/c1-3-16-8-6-10-18-19(11-12-27-22(16)18)24-21(26)14-15-7-5-9-17(13-15)23-20(25)4-2/h4-10,13,19H,2-3,11-12,14H2,1H3,(H,23,25)(H,24,26)
InChIKeyYPDGSDXIHZQWGY-UHFFFAOYSA-N
XLogP3.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide (CID 166421625) is N-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CC(=O)NC2CCOc3c(CC)cccc32)c1.
What is the InChIKey of N-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is YPDGSDXIHZQWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-3-16-8-6-10-18-19(11-12-27-22(16)18)24-21(26)14-15-7-5-9-17(13-15)23-20(25)4-2/h4-10,13,19H,2-3,11-12,14H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
N-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 364.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166421625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).