(E)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one

C31H38N4O — CID 68744416

IUPAC(E)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one
SMILESCN(C)CCNc1cccc(/C=C/C(=O)c2cc(-c3ccccc3)ccc2CN2CCN(C)CC2)c1
InChIInChI=1S/C31H38N4O/c1-33(2)17-16-32-29-11-7-8-25(22-29)12-15-31(36)30-23-27(26-9-5-4-6-10-26)13-14-28(30)24-35-20-18-34(3)19-21-35/h4-15,22-23,32H,16-21,24H2,1-3H3/b15-12+
InChIKeyVGCATUUGYCTFCF-NTCAYCPXSA-N
MW482.67 g/mol
LogP4.97
Rot. Bonds10

About (E)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one

(E)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one (PubChem CID 68744416) has the molecular formula C31H38N4O and a molecular weight of 482.67 g/mol. Its IUPAC name is (E)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one
PubChem CID68744416
Molecular FormulaC31H38N4O
Molecular Weight482.67 g/mol
Exact Mass482.30
IUPAC Name(E)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one
SMILESCN(C)CCNc1cccc(/C=C/C(=O)c2cc(-c3ccccc3)ccc2CN2CCN(C)CC2)c1
InChIInChI=1S/C31H38N4O/c1-33(2)17-16-32-29-11-7-8-25(22-29)12-15-31(36)30-23-27(26-9-5-4-6-10-26)13-14-28(30)24-35-20-18-34(3)19-21-35/h4-15,22-23,32H,16-21,24H2,1-3H3/b15-12+
InChIKeyVGCATUUGYCTFCF-NTCAYCPXSA-N
XLogP4.97
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 54.97
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

3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one
CID 68744571
3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68745932
(E)-1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one
CID 11443516
(E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride
CID 44819902
N-hydroxy-3-[4-[3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 75077226
1-methyl-4-[(2-methyl-4-phenylphenyl)methyl]piperazine
CID 123373563
(E)-N-hydroxy-3-[1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]sulfonylpyrrol-3-yl]prop-2-enamide
CID 87485473
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 62889305
(E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one
CID 11223603
1-methyl-4-[[2-methyl-4-(3-methylphenyl)phenyl]methyl]piperazine
CID 123946269
(E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal
CID 173066289
2-anilino-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethanone
CID 62890165

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one (CID 68744416) is (E)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one is CN(C)CCNc1cccc(/C=C/C(=O)c2cc(-c3ccccc3)ccc2CN2CCN(C)CC2)c1.
What is the InChIKey of (E)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one?
The InChIKey is VGCATUUGYCTFCF-NTCAYCPXSA-N. The full InChI is InChI=1S/C31H38N4O/c1-33(2)17-16-32-29-11-7-8-25(22-29)12-15-31(36)30-23-27(26-9-5-4-6-10-26)13-14-28(30)24-35-20-18-34(3)19-21-35/h4-15,22-23,32H,16-21,24H2,1-3H3/b15-12+.
What are the key properties of (E)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one?
(E)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one has a molecular weight of 482.67 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one is sourced from PubChem (CID 68744416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).