(E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one

C20H23NO2 — CID 51045660

IUPAC(E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one
SMILESCCCCOc1ccc(C(=O)/C=C/Nc2ccccc2C)cc1
InChIInChI=1S/C20H23NO2/c1-3-4-15-23-18-11-9-17(10-12-18)20(22)13-14-21-19-8-6-5-7-16(19)2/h5-14,21H,3-4,15H2,1-2H3/b14-13+
InChIKeyMEPADGKQIKCWIY-BUHFOSPRSA-N
MW309.41 g/mol
LogP4.98
Rot. Bonds8

About (E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one

(E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one (PubChem CID 51045660) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one
PubChem CID51045660
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one
SMILESCCCCOc1ccc(C(=O)/C=C/Nc2ccccc2C)cc1
InChIInChI=1S/C20H23NO2/c1-3-4-15-23-18-11-9-17(10-12-18)20(22)13-14-21-19-8-6-5-7-16(19)2/h5-14,21H,3-4,15H2,1-2H3/b14-13+
InChIKeyMEPADGKQIKCWIY-BUHFOSPRSA-N
XLogP4.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 799106
4-butoxy-N-[2-(2-methylanilino)-2-oxoethyl]benzamide
CID 9342156
(E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one
CID 51045711
(E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51045668
(Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one
CID 102287184
3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one
CID 71350265
(E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858582
4-(4-ethoxyphenoxy)-N-(2-methylphenyl)butanamide
CID 7946732
4-[3-(3-methylphenoxy)propoxy]-N-(2-methylphenyl)benzamide
CID 7709509
(E)-2-cyano-N-(2-methylphenyl)-3-(4-pentoxyphenyl)prop-2-enamide
CID 7966917
(E)-3-(2-ethoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 39346530
1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one
CID 3762798

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one (CID 51045660) is (E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one is CCCCOc1ccc(C(=O)/C=C/Nc2ccccc2C)cc1.
What is the InChIKey of (E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one?
The InChIKey is MEPADGKQIKCWIY-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H23NO2/c1-3-4-15-23-18-11-9-17(10-12-18)20(22)13-14-21-19-8-6-5-7-16(19)2/h5-14,21H,3-4,15H2,1-2H3/b14-13+.
What are the key properties of (E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one?
(E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one has a molecular weight of 309.41 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one is sourced from PubChem (CID 51045660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).