2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide

C25H30N2O2 — CID 5305

IUPAC2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide
SMILESCC(C)c1cc(C=C(C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O
InChIInChI=1S/C25H30N2O2/c1-17(2)22-14-20(15-23(18(3)4)24(22)28)13-21(16-26)25(29)27-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17-18,28H,8,11-12H2,1-4H3,(H,27,29)
InChIKeyJANPYFTYAGTSIN-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.29
Rot. Bonds8

About 2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide

2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 5305) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide
PubChem CID5305
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide
SMILESCC(C)c1cc(C=C(C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O
InChIInChI=1S/C25H30N2O2/c1-17(2)22-14-20(15-23(18(3)4)24(22)28)13-21(16-26)25(29)27-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17-18,28H,8,11-12H2,1-4H3,(H,27,29)
InChIKeyJANPYFTYAGTSIN-UHFFFAOYSA-N
XLogP5.29
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Paprazine
CID 5372945
N-trans-Cinnamoyltyramine
CID 5315911
N,N'-Hexamethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide)
CID 90004
SU 1498
CID 5941539
Bis-coumaramidobutane
CID 44241258
Tyrphostin AG 698
CID 5328773
Tyrphostin AG 555
CID 5328770
AG 556
CID 5328775
3-(4-Hydroxyphenyl)-N-phenethylprop-2-enamide, (E)-
CID 23652834
cis-N-p-coumaroyltyramine
CID 13939145
(2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide
CID 45359729
N,N'-1,3-Propanediylbis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide)
CID 112321

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide (CID 5305) is 2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide is CC(C)c1cc(C=C(C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O.
What is the InChIKey of 2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide?
The InChIKey is JANPYFTYAGTSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-17(2)22-14-20(15-23(18(3)4)24(22)28)13-21(16-26)25(29)27-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17-18,28H,8,11-12H2,1-4H3,(H,27,29).
What are the key properties of 2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide?
2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 390.53 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 5305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).