(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide

C20H20BrN3O2 — CID 108839083

IUPAC(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\NCc2ccccc2Br)cc1
InChIInChI=1S/C20H20BrN3O2/c1-26-18-8-6-15(7-9-18)10-11-24-20(25)17(12-22)14-23-13-16-4-2-3-5-19(16)21/h2-9,14,23H,10-11,13H2,1H3,(H,24,25)/b17-14-
InChIKeyTWWCMOVYPSCIJV-VKAVYKQESA-N
MW414.30 g/mol
LogP3.31
Rot. Bonds8

About (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide

(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide (PubChem CID 108839083) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
PubChem CID108839083
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)/C(C#N)=C\NCc2ccccc2Br)cc1
InChIInChI=1S/C20H20BrN3O2/c1-26-18-8-6-15(7-9-18)10-11-24-20(25)17(12-22)14-23-13-16-4-2-3-5-19(16)21/h2-9,14,23H,10-11,13H2,1H3,(H,24,25)/b17-14-
InChIKeyTWWCMOVYPSCIJV-VKAVYKQESA-N
XLogP3.31
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
(Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839086
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838932
(Z)-3-(butylamino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838801
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methylphenyl)methylamino]prop-2-enamide
CID 108836471
ethyl 3-[[(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
CID 108839075
(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839097
(Z)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108833979
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108863313
(Z)-3-(2-tert-butylanilino)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838994
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108840853

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide (CID 108839083) is (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide is COc1ccc(CCNC(=O)/C(C#N)=C\NCc2ccccc2Br)cc1.
What is the InChIKey of (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is TWWCMOVYPSCIJV-VKAVYKQESA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-26-18-8-6-15(7-9-18)10-11-24-20(25)17(12-22)14-23-13-16-4-2-3-5-19(16)21/h2-9,14,23H,10-11,13H2,1H3,(H,24,25)/b17-14-.
What are the key properties of (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide?
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 414.30 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108839083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).