(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide

C22H20ClN3O4 — CID 126248611

IUPAC(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCC(=O)N2CCOCC2)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H20ClN3O4/c23-18-2-1-3-19(13-18)25-22(28)17(14-24)12-16-4-6-20(7-5-16)30-15-21(27)26-8-10-29-11-9-26/h1-7,12-13H,8-11,15H2,(H,25,28)/b17-12-
InChIKeyUWKPVGNUAGATFL-ATVHPVEESA-N
MW425.87 g/mol
LogP3.12
Rot. Bonds6

About (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide

(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide (PubChem CID 126248611) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
PubChem CID126248611
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
SMILESN#C/C(=C/c1ccc(OCC(=O)N2CCOCC2)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H20ClN3O4/c23-18-2-1-3-19(13-18)25-22(28)17(14-24)12-16-4-6-20(7-5-16)30-15-21(27)26-8-10-29-11-9-26/h1-7,12-13H,8-11,15H2,(H,25,28)/b17-12-
InChIKeyUWKPVGNUAGATFL-ATVHPVEESA-N
XLogP3.12
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-N-(2,4-dichlorophenyl)-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126236564
(E)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126163201
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126025111
(E)-N-(3-chlorophenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 21206054
N-(3-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7044224
N-(3-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531
(Z)-3-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 124551728
(E)-2-cyano-3-[4-(cyanomethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 9043828
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 19174988
(2-morpholin-4-yl-2-oxoethyl) (Z)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 2416623
2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 2875550
(Z)-3-(3-chlorophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 124647545

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide?
The IUPAC name of (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide (CID 126248611) is (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide is N#C/C(=C/c1ccc(OCC(=O)N2CCOCC2)cc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide?
The InChIKey is UWKPVGNUAGATFL-ATVHPVEESA-N. The full InChI is InChI=1S/C22H20ClN3O4/c23-18-2-1-3-19(13-18)25-22(28)17(14-24)12-16-4-6-20(7-5-16)30-15-21(27)26-8-10-29-11-9-26/h1-7,12-13H,8-11,15H2,(H,25,28)/b17-12-.
What are the key properties of (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide?
(Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide has a molecular weight of 425.87 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chlorophenyl)-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 126248611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).