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

C21H27ClN2O3 — CID 6519172

IUPAC(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride
SMILESCN(C)Cc1cc(C(=O)/C=C/c2ccc(O)cc2)cc(CN(C)C)c1O.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-22(2)13-17-11-16(12-18(21(17)26)14-23(3)4)20(25)10-7-15-5-8-19(24)9-6-15;/h5-12,24,26H,13-14H2,1-4H3;1H/b10-7+;
InChIKeyBSYSZMWLNKAIFM-HCUGZAAXSA-N
MW390.91 g/mol
LogP3.54
Rot. Bonds7

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

(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride (PubChem CID 6519172) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride
PubChem CID6519172
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride
SMILESCN(C)Cc1cc(C(=O)/C=C/c2ccc(O)cc2)cc(CN(C)C)c1O.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-22(2)13-17-11-16(12-18(21(17)26)14-23(3)4)20(25)10-7-15-5-8-19(24)9-6-15;/h5-12,24,26H,13-14H2,1-4H3;1H/b10-7+;
InChIKeyBSYSZMWLNKAIFM-HCUGZAAXSA-N
XLogP3.54
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-phenylprop-2-en-1-one
CID 6374691
(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
1-[4-(diethylamino)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 86039133
(E)-1-(3,5-dibromo-4-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 11487096
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
(E)-1-[4-(hydroxymethyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 89136954
[3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] N-ethyl-N-methylcarbamate
CID 134134429
(E)-1-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6144622
7-[3-(4-hydroxyphenyl)prop-2-enoyl]-4-methyl-4H-1,2-benzoxazin-3-one
CID 54472714
3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one
CID 126959177

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride (CID 6519172) is (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride is CN(C)Cc1cc(C(=O)/C=C/c2ccc(O)cc2)cc(CN(C)C)c1O.Cl.
What is the InChIKey of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride?
The InChIKey is BSYSZMWLNKAIFM-HCUGZAAXSA-N. The full InChI is InChI=1S/C21H26N2O3.ClH/c1-22(2)13-17-11-16(12-18(21(17)26)14-23(3)4)20(25)10-7-15-5-8-19(24)9-6-15;/h5-12,24,26H,13-14H2,1-4H3;1H/b10-7+;.
What are the key properties of (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride?
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride has a molecular weight of 390.91 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 6519172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).