3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide

C17H20N2O3 — CID 111471057

IUPAC3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
SMILESN#CCOc1ccc(C=CC(=O)NCC2CCCC2O)cc1
InChIInChI=1S/C17H20N2O3/c18-10-11-22-15-7-4-13(5-8-15)6-9-17(21)19-12-14-2-1-3-16(14)20/h4-9,14,16,20H,1-3,11-12H2,(H,19,21)
InChIKeyHHVKSZTZMPTYLG-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.88
Rot. Bonds6

About 3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide

3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide (PubChem CID 111471057) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
PubChem CID111471057
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
SMILESN#CCOc1ccc(C=CC(=O)NCC2CCCC2O)cc1
InChIInChI=1S/C17H20N2O3/c18-10-11-22-15-7-4-13(5-8-15)6-9-17(21)19-12-14-2-1-3-16(14)20/h4-9,14,16,20H,1-3,11-12H2,(H,19,21)
InChIKeyHHVKSZTZMPTYLG-UHFFFAOYSA-N
XLogP1.88
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.88
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-[(4-fluorophenyl)methyl]prop-2-enamide
CID 26796222
(E)-3-[4-(cyanomethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 27174006
trans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108755838
(E)-3-[4-(cyanomethoxy)phenyl]-N-cyclohexyl-N-methylprop-2-enamide
CID 46542781
3-[4-(cyanomethoxy)phenyl]-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]prop-2-enamide
CID 55903530
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 78778186
3-[4-(cyanomethoxy)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide
CID 55713862
(E)-N-(4-chlorophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26581088
(E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26537076
3-(3-chloro-4-methylphenyl)-N-[(2-hydroxycyclohexyl)methyl]prop-2-enamide
CID 77050308
3-[4-(cyanomethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide
CID 111485986

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide?
The IUPAC name of 3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide (CID 111471057) is 3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide?
The canonical SMILES for 3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide is N#CCOc1ccc(C=CC(=O)NCC2CCCC2O)cc1.
What is the InChIKey of 3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide?
The InChIKey is HHVKSZTZMPTYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c18-10-11-22-15-7-4-13(5-8-15)6-9-17(21)19-12-14-2-1-3-16(14)20/h4-9,14,16,20H,1-3,11-12H2,(H,19,21).
What are the key properties of 3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide?
3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide has a molecular weight of 300.36 g/mol, XLogP of 1.88, 6 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-hydroxycyclopentyl)methyl]prop-2-enamide is sourced from PubChem (CID 111471057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).