3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one

C23H31N3O — CID 68744707

IUPAC3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
SMILESCN(C)CCN(C)c1ccc(C=CC(=O)c2ccccc2CN(C)C)cc1
InChIInChI=1S/C23H31N3O/c1-24(2)16-17-26(5)21-13-10-19(11-14-21)12-15-23(27)22-9-7-6-8-20(22)18-25(3)4/h6-15H,16-18H2,1-5H3
InChIKeyWULNNBYXZKHIPV-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.64
Rot. Bonds9

About 3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one

3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one (PubChem CID 68744707) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
PubChem CID68744707
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one
SMILESCN(C)CCN(C)c1ccc(C=CC(=O)c2ccccc2CN(C)C)cc1
InChIInChI=1S/C23H31N3O/c1-24(2)16-17-26(5)21-13-10-19(11-14-21)12-15-23(27)22-9-7-6-8-20(22)18-25(3)4/h6-15H,16-18H2,1-5H3
InChIKeyWULNNBYXZKHIPV-UHFFFAOYSA-N
XLogP3.64
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of 3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one (CID 68744707) is 3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for 3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one is CN(C)CCN(C)c1ccc(C=CC(=O)c2ccccc2CN(C)C)cc1.
What is the InChIKey of 3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?
The InChIKey is WULNNBYXZKHIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-24(2)16-17-26(5)21-13-10-19(11-14-21)12-15-23(27)22-9-7-6-8-20(22)18-25(3)4/h6-15H,16-18H2,1-5H3.
What are the key properties of 3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one?
3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one has a molecular weight of 365.52 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-[2-[(dimethylamino)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 68744707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).