3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide

C18H24N2O3 — CID 111485986

IUPAC3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide
SMILESCCC(C)C(C)(O)CNC(=O)C=Cc1ccc(OCC#N)cc1
InChIInChI=1S/C18H24N2O3/c1-4-14(2)18(3,22)13-20-17(21)10-7-15-5-8-16(9-6-15)23-12-11-19/h5-10,14,22H,4,12-13H2,1-3H3,(H,20,21)
InChIKeyWVPIOVJSCJGJKI-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.52
Rot. Bonds8

About 3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide

3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide (PubChem CID 111485986) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide
PubChem CID111485986
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide
SMILESCCC(C)C(C)(O)CNC(=O)C=Cc1ccc(OCC#N)cc1
InChIInChI=1S/C18H24N2O3/c1-4-14(2)18(3,22)13-20-17(21)10-7-15-5-8-16(9-6-15)23-12-11-19/h5-10,14,22H,4,12-13H2,1-3H3,(H,20,21)
InChIKeyWVPIOVJSCJGJKI-UHFFFAOYSA-N
XLogP2.52
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 78780303
(E)-3-[4-(cyanomethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 27174006
(E)-3-[4-(cyanomethoxy)phenyl]-N-[2-(diethylamino)-2-phenylethyl]prop-2-enamide
CID 78778090
N'-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide
CID 55343881
(E)-3-[4-(cyanomethoxy)phenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 26796222
(E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26537076
3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111471057
N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 111463582
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 37315764
(E)-N-(4-chlorophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26581088
methyl 4-[(E)-3-[4-(cyanomethoxy)anilino]-3-oxoprop-1-enyl]benzoate
CID 30873433
(E)-3-[4-(cyanomethoxy)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 26593794

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide?
The IUPAC name of 3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide (CID 111485986) is 3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide.
What is the SMILES notation for 3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide?
The canonical SMILES for 3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide is CCC(C)C(C)(O)CNC(=O)C=Cc1ccc(OCC#N)cc1.
What is the InChIKey of 3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide?
The InChIKey is WVPIOVJSCJGJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-14(2)18(3,22)13-20-17(21)10-7-15-5-8-16(9-6-15)23-12-11-19/h5-10,14,22H,4,12-13H2,1-3H3,(H,20,21).
What are the key properties of 3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide?
3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide has a molecular weight of 316.40 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide is sourced from PubChem (CID 111485986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).