(E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one

C20H17NO — CID 126185289

IUPAC(E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one
SMILESCc1cccc(N/C=C/C(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C20H17NO/c1-15-6-4-9-17(14-15)21-13-12-20(22)19-11-5-8-16-7-2-3-10-18(16)19/h2-14,21H,1H3/b13-12+
InChIKeyPKIHCFREBRDWCN-OUKQBFOZSA-N
MW287.36 g/mol
LogP4.96
Rot. Bonds4

About (E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one

(E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one (PubChem CID 126185289) has the molecular formula C20H17NO and a molecular weight of 287.36 g/mol. Its IUPAC name is (E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one
PubChem CID126185289
Molecular FormulaC20H17NO
Molecular Weight287.36 g/mol
Exact Mass287.13
IUPAC Name(E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one
SMILESCc1cccc(N/C=C/C(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C20H17NO/c1-15-6-4-9-17(14-15)21-13-12-20(22)19-11-5-8-16-7-2-3-10-18(16)19/h2-14,21H,1H3/b13-12+
InChIKeyPKIHCFREBRDWCN-OUKQBFOZSA-N
XLogP4.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126184239
(E)-3-[3-[(1R)-1-hydroxyethyl]anilino]-1-naphthalen-1-ylprop-2-en-1-one
CID 126187703
(E)-3-(2-methoxy-5-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126186705
ethyl 4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoate
CID 126182646
3-methyl-4-[[(E)-3-naphthalen-1-yl-3-oxoprop-1-enyl]amino]benzoic acid
CID 126186117
(Z)-3-(tert-butylamino)-1-naphthalen-1-ylprop-2-en-1-one
CID 58582610
(Z)-3-(2-chloroanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 58582647
(E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126187125
(Z)-3-(3-chloroanilino)-1-(3-methylphenyl)prop-2-en-1-one
CID 18531505
N-(3-methylphenyl)-2-(naphthalen-1-ylcarbamoylamino)benzamide
CID 2223034
(E)-1-(2,5-dimethylphenyl)-3-[3-(pyrrolidin-1-ylmethyl)anilino]prop-2-en-1-one
CID 51045978
(2E,4Z)-1-naphthalen-1-ylhepta-2,4-dien-1-one
CID 139259985

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one (CID 126185289) is (E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one is Cc1cccc(N/C=C/C(=O)c2cccc3ccccc23)c1.
What is the InChIKey of (E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one?
The InChIKey is PKIHCFREBRDWCN-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H17NO/c1-15-6-4-9-17(14-15)21-13-12-20(22)19-11-5-8-16-7-2-3-10-18(16)19/h2-14,21H,1H3/b13-12+.
What are the key properties of (E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one?
(E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one has a molecular weight of 287.36 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylanilino)-1-naphthalen-1-ylprop-2-en-1-one is sourced from PubChem (CID 126185289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).