3-(4-chlorophenyl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]prop-2-enamide

C22H20ClN3O — CID 154081844

IUPAC3-(4-chlorophenyl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]prop-2-enamide
SMILESCN(c1ccncc1)c1ccc(CNC(=O)C=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H20ClN3O/c1-26(21-12-14-24-15-13-21)20-9-4-18(5-10-20)16-25-22(27)11-6-17-2-7-19(23)8-3-17/h2-15H,16H2,1H3,(H,25,27)
InChIKeyQMLMXUWKWXPFLG-UHFFFAOYSA-N
MW377.88 g/mol
LogP4.83
Rot. Bonds6

About 3-(4-chlorophenyl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]prop-2-enamide

3-(4-chlorophenyl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]prop-2-enamide (PubChem CID 154081844) has the molecular formula C22H20ClN3O and a molecular weight of 377.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]prop-2-enamide
PubChem CID154081844
Molecular FormulaC22H20ClN3O
Molecular Weight377.88 g/mol
Exact Mass377.13
IUPAC Name3-(4-chlorophenyl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]prop-2-enamide
SMILESCN(c1ccncc1)c1ccc(CNC(=O)C=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H20ClN3O/c1-26(21-12-14-24-15-13-21)20-9-4-18(5-10-20)16-25-22(27)11-6-17-2-7-19(23)8-3-17/h2-15H,16H2,1H3,(H,25,27)
InChIKeyQMLMXUWKWXPFLG-UHFFFAOYSA-N
XLogP4.83
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]prop-2-enamide (CID 154081844) is 3-(4-chlorophenyl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]prop-2-enamide is CN(c1ccncc1)c1ccc(CNC(=O)C=Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]prop-2-enamide?
The InChIKey is QMLMXUWKWXPFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O/c1-26(21-12-14-24-15-13-21)20-9-4-18(5-10-20)16-25-22(27)11-6-17-2-7-19(23)8-3-17/h2-15H,16H2,1H3,(H,25,27).
What are the key properties of 3-(4-chlorophenyl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]prop-2-enamide?
3-(4-chlorophenyl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]prop-2-enamide has a molecular weight of 377.88 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[[4-[methyl(pyridin-4-yl)amino]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 154081844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).