1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one

C22H29N3O — CID 91455021

IUPAC1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one
SMILESCNCc1ccccc1C=CC(=O)c1cccc(N(C)CCN(C)C)c1
InChIInChI=1S/C22H29N3O/c1-23-17-20-9-6-5-8-18(20)12-13-22(26)19-10-7-11-21(16-19)25(4)15-14-24(2)3/h5-13,16,23H,14-15,17H2,1-4H3
InChIKeyUXGHTVNVNPNIJF-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.30
Rot. Bonds9

About 1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one

1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one (PubChem CID 91455021) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one
PubChem CID91455021
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one
SMILESCNCc1ccccc1C=CC(=O)c1cccc(N(C)CCN(C)C)c1
InChIInChI=1S/C22H29N3O/c1-23-17-20-9-6-5-8-18(20)12-13-22(26)19-10-7-11-21(16-19)25(4)15-14-24(2)3/h5-13,16,23H,14-15,17H2,1-4H3
InChIKeyUXGHTVNVNPNIJF-UHFFFAOYSA-N
XLogP3.30
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.30
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
(E)-3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 10474707
3-(4-chlorophenyl)-1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68745012
3-[2-[2-(dimethylamino)ethylamino]phenyl]-1-[3-(dipropylamino)phenyl]prop-2-en-1-one
CID 68744034
N,N,N'-trimethyl-N'-[2-(methylaminomethyl)phenyl]ethane-1,2-diamine
CID 63699905
3-(2,4-dichlorophenyl)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-en-1-one
CID 68744508
3-[2-(2-methylbut-2-enyl)phenyl]-1-phenylprop-2-en-1-one
CID 174912534
3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 68744707
N,3-dimethyl-N-[[2-(methylaminomethyl)phenyl]methyl]aniline
CID 62434976
(E)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-quinolin-3-ylprop-2-en-1-one
CID 10473638
3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(2-methylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
CID 68745157
3-(2-hydroxyphenyl)-1-[3-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 2749298

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one (CID 91455021) is 1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one is CNCc1ccccc1C=CC(=O)c1cccc(N(C)CCN(C)C)c1.
What is the InChIKey of 1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one?
The InChIKey is UXGHTVNVNPNIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-23-17-20-9-6-5-8-18(20)12-13-22(26)19-10-7-11-21(16-19)25(4)15-14-24(2)3/h5-13,16,23H,14-15,17H2,1-4H3.
What are the key properties of 1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one?
1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one has a molecular weight of 351.49 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-[2-(methylaminomethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 91455021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).