(E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one

C19H24N2O — CID 22239260

IUPAC(E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one
SMILESCN(C)C1(N(C)C)C=CC(/C=C/C(=O)c2ccccc2)C=C1
InChIInChI=1S/C19H24N2O/c1-20(2)19(21(3)4)14-12-16(13-15-19)10-11-18(22)17-8-6-5-7-9-17/h5-16H,1-4H3/b11-10+
InChIKeyLDLCBIXWPJSWQO-ZHACJKMWSA-N
MW296.41 g/mol
LogP2.99
Rot. Bonds5

About (E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one

(E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one (PubChem CID 22239260) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is (E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one
PubChem CID22239260
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name(E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one
SMILESCN(C)C1(N(C)C)C=CC(/C=C/C(=O)c2ccccc2)C=C1
InChIInChI=1S/C19H24N2O/c1-20(2)19(21(3)4)14-12-16(13-15-19)10-11-18(22)17-8-6-5-7-9-17/h5-16H,1-4H3/b11-10+
InChIKeyLDLCBIXWPJSWQO-ZHACJKMWSA-N
XLogP2.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-1-phenylprop-2-en-1-one
CID 74377261
3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one
CID 150975745
(E)-3-(4,4-dihydroxycyclohexa-2,5-dien-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 70149194
(E)-1-phenyl-3-(6-selanylidenecyclohexa-2,4-dien-1-yl)prop-2-en-1-one
CID 175705929
N-[1,2-dihydroxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]cyclohexa-2,5-dien-1-yl]-3-hydroxybenzenesulfonamide
CID 68828398
(E)-3-(dimethylamino)-1-phenylbut-2-en-1-one
CID 11019632
3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one
CID 70580386
acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one
CID 175178095
(2Z,4Z)-5-(dimethylamino)-1,3,5-triphenylpenta-2,4-dien-1-one
CID 13495526
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
1-phenylhexa-2,4-dien-1-one
CID 57351073

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one (CID 22239260) is (E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one is CN(C)C1(N(C)C)C=CC(/C=C/C(=O)c2ccccc2)C=C1.
What is the InChIKey of (E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one?
The InChIKey is LDLCBIXWPJSWQO-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H24N2O/c1-20(2)19(21(3)4)14-12-16(13-15-19)10-11-18(22)17-8-6-5-7-9-17/h5-16H,1-4H3/b11-10+.
What are the key properties of (E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one?
(E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one has a molecular weight of 296.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 22239260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).