2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one

C19H19NO2 — CID 71966586

IUPAC2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
SMILESCCNc1ccccc(C(=O)C=Cc2ccccc2C)c1=O
InChIInChI=1S/C19H19NO2/c1-3-20-17-11-7-6-10-16(19(17)22)18(21)13-12-15-9-5-4-8-14(15)2/h4-13H,3H2,1-2H3,(H,20,22)
InChIKeyRDSKEOIFCXVOKP-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.68
Rot. Bonds5

About 2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one

2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 71966586) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
PubChem CID71966586
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one
SMILESCCNc1ccccc(C(=O)C=Cc2ccccc2C)c1=O
InChIInChI=1S/C19H19NO2/c1-3-20-17-11-7-6-10-16(19(17)22)18(21)13-12-15-9-5-4-8-14(15)2/h4-13H,3H2,1-2H3,(H,20,22)
InChIKeyRDSKEOIFCXVOKP-UHFFFAOYSA-N
XLogP3.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
CID 71966585
4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
CID 71966539
(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane
CID 91348083
2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
CID 71966616
(E)-3-(2-hydroxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 164898916
2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
CID 24824998
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
(Z)-3-(2-methylphenyl)-N-propylprop-2-enamide
CID 97305683
1-(2,4-dichlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 3633437
[2-(ethylamino)phenyl]-phenylmethanone
CID 3661027
(E)-1-(2-methylphenyl)-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 18292568
1-(5-chloro-2-hydroxyphenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 71821316

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one (CID 71966586) is 2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one is CCNc1ccccc(C(=O)C=Cc2ccccc2C)c1=O.
What is the InChIKey of 2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is RDSKEOIFCXVOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-3-20-17-11-7-6-10-16(19(17)22)18(21)13-12-15-9-5-4-8-14(15)2/h4-13H,3H2,1-2H3,(H,20,22).
What are the key properties of 2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one?
2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 293.37 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-7-[3-(2-methylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 71966586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).