(E)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C20H20BrN3O2 — CID 1349361

IUPAC(E)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C/c2ccc(N(C)C)c(Br)c2)cc1
InChIInChI=1S/C20H20BrN3O2/c1-24(2)19-9-6-15(11-18(19)21)10-16(12-22)20(25)23-13-14-4-7-17(26-3)8-5-14/h4-11H,13H2,1-3H3,(H,23,25)/b16-10+
InChIKeySFNRGBLSSABNRR-MHWRWJLKSA-N
MW414.30 g/mol
LogP3.75
Rot. Bonds6

About (E)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(E)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 1349361) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID1349361
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name(E)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C/c2ccc(N(C)C)c(Br)c2)cc1
InChIInChI=1S/C20H20BrN3O2/c1-24(2)19-9-6-15(11-18(19)21)10-16(12-22)20(25)23-13-14-4-7-17(26-3)8-5-14/h4-11H,13H2,1-3H3,(H,23,25)/b16-10+
InChIKeySFNRGBLSSABNRR-MHWRWJLKSA-N
XLogP3.75
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

(E)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 31935276
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646674
(E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6296307
(Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6259214
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646361
(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2275542
(E)-N-benzyl-3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enamide
CID 7515560
(Z)-2-cyano-3-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124626592
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 6340226
(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 17277559
[4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 17277714
(Z)-3-[bis(2-methoxyethyl)amino]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840833

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 1349361) is (E)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C/c2ccc(N(C)C)c(Br)c2)cc1.
What is the InChIKey of (E)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is SFNRGBLSSABNRR-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-24(2)19-9-6-15(11-18(19)21)10-16(12-22)20(25)23-13-14-4-7-17(26-3)8-5-14/h4-11H,13H2,1-3H3,(H,23,25)/b16-10+.
What are the key properties of (E)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(E)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 414.30 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 1349361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).