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

C30H36N4O — CID 11443516

IUPAC(E)-1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one
SMILESCN(C)CCNc1cccc(C(=O)/C=C/c2ccc(N3CCN(C)CC3)c(-c3ccccc3)c2)c1
InChIInChI=1S/C30H36N4O/c1-32(2)17-16-31-27-11-7-10-26(23-27)30(35)15-13-24-12-14-29(34-20-18-33(3)19-21-34)28(22-24)25-8-5-4-6-9-25/h4-15,22-23,31H,16-21H2,1-3H3/b15-13+
InChIKeyUOUDSDQTHDJESM-FYWRMAATSA-N
MW468.65 g/mol
LogP4.97
Rot. Bonds9

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

(E)-1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one (PubChem CID 11443516) has the molecular formula C30H36N4O and a molecular weight of 468.65 g/mol. Its IUPAC name is (E)-1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one
PubChem CID11443516
Molecular FormulaC30H36N4O
Molecular Weight468.65 g/mol
Exact Mass468.29
IUPAC Name(E)-1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one
SMILESCN(C)CCNc1cccc(C(=O)/C=C/c2ccc(N3CCN(C)CC3)c(-c3ccccc3)c2)c1
InChIInChI=1S/C30H36N4O/c1-32(2)17-16-31-27-11-7-10-26(23-27)30(35)15-13-24-12-14-29(34-20-18-33(3)19-21-34)28(22-24)25-8-5-4-6-9-25/h4-15,22-23,31H,16-21H2,1-3H3/b15-13+
InChIKeyUOUDSDQTHDJESM-FYWRMAATSA-N
XLogP4.97
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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)-3-[3-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]-5-phenylphenyl]prop-2-en-1-one
CID 68744416
(E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one
CID 68744370
(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-[3-[4-(2-methoxyacetyl)piperazin-1-yl]phenyl]prop-2-en-1-one
CID 10478937
4-(4-methylpiperazin-1-yl)-3-phenylbenzaldehyde
CID 11482900
3-[4-[2-(dimethylamino)ethylamino]phenyl]-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one
CID 68744571
1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 68745255
(E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one
CID 11223603
N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide
CID 21159287
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 87559291
2-(3-acetylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 108995450
3-(4-hydroxyphenyl)-1-[5-(4-methylpiperazin-1-yl)-2-phenylphenyl]prop-2-en-1-one
CID 68743700

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one (CID 11443516) is (E)-1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one is CN(C)CCNc1cccc(C(=O)/C=C/c2ccc(N3CCN(C)CC3)c(-c3ccccc3)c2)c1.
What is the InChIKey of (E)-1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one?
The InChIKey is UOUDSDQTHDJESM-FYWRMAATSA-N. The full InChI is InChI=1S/C30H36N4O/c1-32(2)17-16-31-27-11-7-10-26(23-27)30(35)15-13-24-12-14-29(34-20-18-33(3)19-21-34)28(22-24)25-8-5-4-6-9-25/h4-15,22-23,31H,16-21H2,1-3H3/b15-13+.
What are the key properties of (E)-1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one?
(E)-1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one has a molecular weight of 468.65 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one is sourced from PubChem (CID 11443516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).