(E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide

C22H28N2O2 — CID 59031214

IUPAC(E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide
SMILESCONC(=O)/C(C)=C/c1cc(C)c(-c2ccc(NC(C)C)cc2)cc1C
InChIInChI=1S/C22H28N2O2/c1-14(2)23-20-9-7-18(8-10-20)21-13-15(3)19(11-16(21)4)12-17(5)22(25)24-26-6/h7-14,23H,1-6H3,(H,24,25)/b17-12+
InChIKeyPIFFDKSGSNCSBI-SFQUDFHCSA-N
MW352.48 g/mol
LogP4.87
Rot. Bonds6

About (E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide

(E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide (PubChem CID 59031214) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide
PubChem CID59031214
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name(E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide
SMILESCONC(=O)/C(C)=C/c1cc(C)c(-c2ccc(NC(C)C)cc2)cc1C
InChIInChI=1S/C22H28N2O2/c1-14(2)23-20-9-7-18(8-10-20)21-13-15(3)19(11-16(21)4)12-17(5)22(25)24-26-6/h7-14,23H,1-6H3,(H,24,25)/b17-12+
InChIKeyPIFFDKSGSNCSBI-SFQUDFHCSA-N
XLogP4.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(1H-indol-5-yl)-2,5-dimethylphenyl]-N-methoxy-2-methylprop-2-enamide
CID 59031282
(2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
CID 91472211
(E)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031138
(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031254
(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031522
3-[4-[4-(cyclopentylamino)phenyl]-2,5-dimethylphenyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-methylprop-2-enamide
CID 91018713
(E)-3-[4-(4-aminophenyl)-2,5-dimethylphenyl]-N-tert-butyl-2-methylprop-2-enamide
CID 59031475
(E)-3-[2,5-dimethyl-4-(1H-pyrrol-3-yl)phenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031511
(E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide
CID 59031309
[5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 59031506
(E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid
CID 59031612
(2R)-2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]propanoic acid
CID 59031364

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide?
The IUPAC name of (E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide (CID 59031214) is (E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide is CONC(=O)/C(C)=C/c1cc(C)c(-c2ccc(NC(C)C)cc2)cc1C.
What is the InChIKey of (E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide?
The InChIKey is PIFFDKSGSNCSBI-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-14(2)23-20-9-7-18(8-10-20)21-13-15(3)19(11-16(21)4)12-17(5)22(25)24-26-6/h7-14,23H,1-6H3,(H,24,25)/b17-12+.
What are the key properties of (E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide?
(E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide has a molecular weight of 352.48 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide is sourced from PubChem (CID 59031214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).