2-cyano-3-[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-N-methylprop-2-enamide

C25H27N3O4 — CID 3256563

IUPAC2-cyano-3-[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-N-methylprop-2-enamide
SMILESCNC(=O)C(C#N)=Cc1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2)c(OC)c1
InChIInChI=1S/C25H27N3O4/c1-27-24(29)21(16-26)14-19-8-11-22(23(15-19)31-2)32-17-18-6-9-20(10-7-18)25(30)28-12-4-3-5-13-28/h6-11,14-15H,3-5,12-13,17H2,1-2H3,(H,27,29)
InChIKeyGOPVISBUKWOZPI-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.55
Rot. Bonds7

About 2-cyano-3-[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-N-methylprop-2-enamide

2-cyano-3-[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-N-methylprop-2-enamide (PubChem CID 3256563) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-cyano-3-[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-N-methylprop-2-enamide
PubChem CID3256563
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-cyano-3-[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-N-methylprop-2-enamide
SMILESCNC(=O)C(C#N)=Cc1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2)c(OC)c1
InChIInChI=1S/C25H27N3O4/c1-27-24(29)21(16-26)14-19-8-11-22(23(15-19)31-2)32-17-18-6-9-20(10-7-18)25(30)28-12-4-3-5-13-28/h6-11,14-15H,3-5,12-13,17H2,1-2H3,(H,27,29)
InChIKeyGOPVISBUKWOZPI-UHFFFAOYSA-N
XLogP3.55
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126378859
4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126198729
4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
CID 2269013
methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
CID 2683302
(E)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 7784022
4-[[4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 40603710
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231
4-[[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6292391
3-fluoro-N-[[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]methylideneamino]benzamide
CID 3937677
(E)-2-cyano-3-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126203400
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 92898706
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646361

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-N-methylprop-2-enamide?
The IUPAC name of 2-cyano-3-[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-N-methylprop-2-enamide (CID 3256563) is 2-cyano-3-[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-N-methylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-N-methylprop-2-enamide is CNC(=O)C(C#N)=Cc1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2)c(OC)c1.
What is the InChIKey of 2-cyano-3-[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-N-methylprop-2-enamide?
The InChIKey is GOPVISBUKWOZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-27-24(29)21(16-26)14-19-8-11-22(23(15-19)31-2)32-17-18-6-9-20(10-7-18)25(30)28-12-4-3-5-13-28/h6-11,14-15H,3-5,12-13,17H2,1-2H3,(H,27,29).
What are the key properties of 2-cyano-3-[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-N-methylprop-2-enamide?
2-cyano-3-[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-N-methylprop-2-enamide has a molecular weight of 433.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-methoxy-4-[[4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 3256563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).