(E)-3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methylphenyl)phenyl]prop-2-en-1-one

C31H37N3O2 — CID 68744871

IUPAC(E)-3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methylphenyl)phenyl]prop-2-en-1-one
SMILESCc1ccccc1-c1ccc(N2CCN(CCO)CC2)c(C(=O)/C=C/c2ccccc2CN(C)C)c1
InChIInChI=1S/C31H37N3O2/c1-24-8-4-7-11-28(24)26-12-14-30(34-18-16-33(17-19-34)20-21-35)29(22-26)31(36)15-13-25-9-5-6-10-27(25)23-32(2)3/h4-15,22,35H,16-21,23H2,1-3H3/b15-13+
InChIKeyCRNQYWMDENJWPY-FYWRMAATSA-N
MW483.66 g/mol
LogP4.73
Rot. Bonds9

About (E)-3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methylphenyl)phenyl]prop-2-en-1-one

(E)-3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methylphenyl)phenyl]prop-2-en-1-one (PubChem CID 68744871) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is (E)-3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methylphenyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methylphenyl)phenyl]prop-2-en-1-one
PubChem CID68744871
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC Name(E)-3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methylphenyl)phenyl]prop-2-en-1-one
SMILESCc1ccccc1-c1ccc(N2CCN(CCO)CC2)c(C(=O)/C=C/c2ccccc2CN(C)C)c1
InChIInChI=1S/C31H37N3O2/c1-24-8-4-7-11-28(24)26-12-14-30(34-18-16-33(17-19-34)20-21-35)29(22-26)31(36)15-13-25-9-5-6-10-27(25)23-32(2)3/h4-15,22,35H,16-21,23H2,1-3H3/b15-13+
InChIKeyCRNQYWMDENJWPY-FYWRMAATSA-N
XLogP4.73
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-fluoro-4-methoxyphenyl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one
CID 68744400
3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(methylamino)butoxy]-5-(2-methylphenyl)phenyl]prop-2-en-1-one
CID 69218940
(E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744805
3-(2-aminophenyl)-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744413
3-[2-[4-(diethylamino)butoxy]-5-(2-methylphenyl)phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 69214903
(E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one
CID 68744370
3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744190
(E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one
CID 68746656
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 25360108
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 47010786
3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 68745157
1-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2-ethylphenyl)prop-2-en-1-one;hydrochloride
CID 139774918

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methylphenyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methylphenyl)phenyl]prop-2-en-1-one (CID 68744871) is (E)-3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methylphenyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methylphenyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methylphenyl)phenyl]prop-2-en-1-one is Cc1ccccc1-c1ccc(N2CCN(CCO)CC2)c(C(=O)/C=C/c2ccccc2CN(C)C)c1.
What is the InChIKey of (E)-3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methylphenyl)phenyl]prop-2-en-1-one?
The InChIKey is CRNQYWMDENJWPY-FYWRMAATSA-N. The full InChI is InChI=1S/C31H37N3O2/c1-24-8-4-7-11-28(24)26-12-14-30(34-18-16-33(17-19-34)20-21-35)29(22-26)31(36)15-13-25-9-5-6-10-27(25)23-32(2)3/h4-15,22,35H,16-21,23H2,1-3H3/b15-13+.
What are the key properties of (E)-3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methylphenyl)phenyl]prop-2-en-1-one?
(E)-3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methylphenyl)phenyl]prop-2-en-1-one has a molecular weight of 483.66 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(dimethylamino)methyl]phenyl]-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methylphenyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68744871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).