(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one

C21H26N2O2 — CID 6374691

IUPAC(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one
SMILESCN(C)Cc1cc(C(=O)/C=C/c2ccccc2)cc(CN(C)C)c1O
InChIInChI=1S/C21H26N2O2/c1-22(2)14-18-12-17(13-19(21(18)25)15-23(3)4)20(24)11-10-16-8-6-5-7-9-16/h5-13,25H,14-15H2,1-4H3/b11-10+
InChIKeyCCNAPNBLWBUEDH-ZHACJKMWSA-N
MW338.45 g/mol
LogP3.41
Rot. Bonds7

About (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one

(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one (PubChem CID 6374691) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one
PubChem CID6374691
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one
SMILESCN(C)Cc1cc(C(=O)/C=C/c2ccccc2)cc(CN(C)C)c1O
InChIInChI=1S/C21H26N2O2/c1-22(2)14-18-12-17(13-19(21(18)25)15-23(3)4)20(24)11-10-16-8-6-5-7-9-16/h5-13,25H,14-15H2,1-4H3/b11-10+
InChIKeyCCNAPNBLWBUEDH-ZHACJKMWSA-N
XLogP3.41
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride
CID 6519172
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 6519103
(Z)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 92531636
(E)-3-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-1-(4-bromophenyl)prop-2-en-1-one;hydrochloride
CID 6519527
(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832
(E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one
CID 44578090
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
(E)-1,3-diphenylprop-2-en-1-one;ethane;propane;(E)-stilbene
CID 163750701
(E)-1-(3-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 5356382

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one (CID 6374691) is (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one is CN(C)Cc1cc(C(=O)/C=C/c2ccccc2)cc(CN(C)C)c1O.
What is the InChIKey of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one?
The InChIKey is CCNAPNBLWBUEDH-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-22(2)14-18-12-17(13-19(21(18)25)15-23(3)4)20(24)11-10-16-8-6-5-7-9-16/h5-13,25H,14-15H2,1-4H3/b11-10+.
What are the key properties of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one?
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one has a molecular weight of 338.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 6374691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).