(Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide

C17H23N3O3 — CID 108833807

IUPAC(Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\NCCOc1ccc(OC)cc1
InChIInChI=1S/C17H23N3O3/c1-3-4-9-20-17(21)14(12-18)13-19-10-11-23-16-7-5-15(22-2)6-8-16/h5-8,13,19H,3-4,9-11H2,1-2H3,(H,20,21)/b14-13-
InChIKeyFVHRLOFBHFVAGS-YPKPFQOOSA-N
MW317.39 g/mol
LogP1.99
Rot. Bonds10

About (Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide

(Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide (PubChem CID 108833807) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide
PubChem CID108833807
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\NCCOc1ccc(OC)cc1
InChIInChI=1S/C17H23N3O3/c1-3-4-9-20-17(21)14(12-18)13-19-10-11-23-16-7-5-15(22-2)6-8-16/h5-8,13,19H,3-4,9-11H2,1-2H3,(H,20,21)/b14-13-
InChIKeyFVHRLOFBHFVAGS-YPKPFQOOSA-N
XLogP1.99
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833063
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108836950
(Z)-3-(butylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838801
(Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide
CID 108842324
(Z)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108833979
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847536
(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
CID 108833598
(Z)-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821155
(Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
CID 108833876
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enamide
CID 108837064
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838932
(Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836959

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide (CID 108833807) is (Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide is CCCCNC(=O)/C(C#N)=C\NCCOc1ccc(OC)cc1.
What is the InChIKey of (Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide?
The InChIKey is FVHRLOFBHFVAGS-YPKPFQOOSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-3-4-9-20-17(21)14(12-18)13-19-10-11-23-16-7-5-15(22-2)6-8-16/h5-8,13,19H,3-4,9-11H2,1-2H3,(H,20,21)/b14-13-.
What are the key properties of (Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide?
(Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide has a molecular weight of 317.39 g/mol, XLogP of 1.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide is sourced from PubChem (CID 108833807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).