3-[2-[2-(dimethylamino)ethylamino]phenyl]-1-[3-(dipropylamino)phenyl]prop-2-en-1-one

C25H35N3O — CID 68744034

IUPAC3-[2-[2-(dimethylamino)ethylamino]phenyl]-1-[3-(dipropylamino)phenyl]prop-2-en-1-one
SMILESCCCN(CCC)c1cccc(C(=O)C=Cc2ccccc2NCCN(C)C)c1
InChIInChI=1S/C25H35N3O/c1-5-17-28(18-6-2)23-12-9-11-22(20-23)25(29)15-14-21-10-7-8-13-24(21)26-16-19-27(3)4/h7-15,20,26H,5-6,16-19H2,1-4H3
InChIKeyOCUTUEXBSQPEOF-UHFFFAOYSA-N
MW393.58 g/mol
LogP5.18
Rot. Bonds12

About 3-[2-[2-(dimethylamino)ethylamino]phenyl]-1-[3-(dipropylamino)phenyl]prop-2-en-1-one

3-[2-[2-(dimethylamino)ethylamino]phenyl]-1-[3-(dipropylamino)phenyl]prop-2-en-1-one (PubChem CID 68744034) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethylamino]phenyl]-1-[3-(dipropylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethylamino]phenyl]-1-[3-(dipropylamino)phenyl]prop-2-en-1-one
PubChem CID68744034
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name3-[2-[2-(dimethylamino)ethylamino]phenyl]-1-[3-(dipropylamino)phenyl]prop-2-en-1-one
SMILESCCCN(CCC)c1cccc(C(=O)C=Cc2ccccc2NCCN(C)C)c1
InChIInChI=1S/C25H35N3O/c1-5-17-28(18-6-2)23-12-9-11-22(20-23)25(29)15-14-21-10-7-8-13-24(21)26-16-19-27(3)4/h7-15,20,26H,5-6,16-19H2,1-4H3
InChIKeyOCUTUEXBSQPEOF-UHFFFAOYSA-N
XLogP5.18
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-difluorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68743085
1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one
CID 91455021
1-(2,5-dimethoxyphenyl)-3-[2-[3-(dimethylamino)propylamino]phenyl]prop-2-en-1-one
CID 68744672
(E)-but-2-enedioic acid;(E)-1-[4-[2-(dimethylamino)ethylamino]phenyl]-3-phenylprop-2-en-1-one
CID 11223603
(E)-3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 10474707
1-[3-[2-(dimethylamino)ethylamino]phenyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 68745255
3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68745012
(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 86578550
3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid
CID 76936641
(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 86578548
(E)-1-[3-[bis(2-hydroxyethyl)amino]phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 122396275
CID 138691667
CID 138691667

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethylamino]phenyl]-1-[3-(dipropylamino)phenyl]prop-2-en-1-one?
The IUPAC name of 3-[2-[2-(dimethylamino)ethylamino]phenyl]-1-[3-(dipropylamino)phenyl]prop-2-en-1-one (CID 68744034) is 3-[2-[2-(dimethylamino)ethylamino]phenyl]-1-[3-(dipropylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethylamino]phenyl]-1-[3-(dipropylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethylamino]phenyl]-1-[3-(dipropylamino)phenyl]prop-2-en-1-one is CCCN(CCC)c1cccc(C(=O)C=Cc2ccccc2NCCN(C)C)c1.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethylamino]phenyl]-1-[3-(dipropylamino)phenyl]prop-2-en-1-one?
The InChIKey is OCUTUEXBSQPEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-5-17-28(18-6-2)23-12-9-11-22(20-23)25(29)15-14-21-10-7-8-13-24(21)26-16-19-27(3)4/h7-15,20,26H,5-6,16-19H2,1-4H3.
What are the key properties of 3-[2-[2-(dimethylamino)ethylamino]phenyl]-1-[3-(dipropylamino)phenyl]prop-2-en-1-one?
3-[2-[2-(dimethylamino)ethylamino]phenyl]-1-[3-(dipropylamino)phenyl]prop-2-en-1-one has a molecular weight of 393.58 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(dimethylamino)ethylamino]phenyl]-1-[3-(dipropylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68744034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).