(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide

C23H25N3O2 — CID 78778186

IUPAC(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
SMILESN#CCOc1ccc(/C=C/C(=O)NCC(c2ccccc2)N2CCCC2)cc1
InChIInChI=1S/C23H25N3O2/c24-14-17-28-21-11-8-19(9-12-21)10-13-23(27)25-18-22(26-15-4-5-16-26)20-6-2-1-3-7-20/h1-3,6-13,22H,4-5,15-18H2,(H,25,27)/b13-10+
InChIKeyHKGLYBXKKZENCG-JLHYYAGUSA-N
MW375.47 g/mol
LogP3.56
Rot. Bonds8

About (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide

(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide (PubChem CID 78778186) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
PubChem CID78778186
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
SMILESN#CCOc1ccc(/C=C/C(=O)NCC(c2ccccc2)N2CCCC2)cc1
InChIInChI=1S/C23H25N3O2/c24-14-17-28-21-11-8-19(9-12-21)10-13-23(27)25-18-22(26-15-4-5-16-26)20-6-2-1-3-7-20/h1-3,6-13,22H,4-5,15-18H2,(H,25,27)/b13-10+
InChIKeyHKGLYBXKKZENCG-JLHYYAGUSA-N
XLogP3.56
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
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-pyrrolidin-1-yl-2-thiophen-2-ylethyl)prop-2-enamide
CID 78778210
(E)-3-[4-(cyanomethoxy)phenyl]-N-[2-(diethylamino)-2-phenylethyl]prop-2-enamide
CID 78778090
(E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 46649542
(E)-3-(1-phenylpyrazol-4-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 42923712
(E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 55462346
3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111471057
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 37315764
N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-phenylprop-2-enamide
CID 75281369
3-[4-(cyanomethoxy)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide
CID 55713862
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 46493607
(E)-3-[4-(cyanomethoxy)phenyl]-N-[2-(4-methoxyphenoxy)ethyl]prop-2-enamide
CID 27174006
2-(4-bromophenoxy)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 8799067

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide (CID 78778186) is (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide is N#CCOc1ccc(/C=C/C(=O)NCC(c2ccccc2)N2CCCC2)cc1.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide?
The InChIKey is HKGLYBXKKZENCG-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H25N3O2/c24-14-17-28-21-11-8-19(9-12-21)10-13-23(27)25-18-22(26-15-4-5-16-26)20-6-2-1-3-7-20/h1-3,6-13,22H,4-5,15-18H2,(H,25,27)/b13-10+.
What are the key properties of (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide?
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide has a molecular weight of 375.47 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide is sourced from PubChem (CID 78778186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).