N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide

C25H21BrN2O3 — CID 4318535

IUPACN-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)NCc2ccccc2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C25H21BrN2O3/c1-30-23-13-20(22(26)14-24(23)31-17-19-10-6-3-7-11-19)12-21(15-27)25(29)28-16-18-8-4-2-5-9-18/h2-14H,16-17H2,1H3,(H,28,29)
InChIKeyCSFXLAKPFGTGDS-UHFFFAOYSA-N
MW477.36 g/mol
LogP5.26
Rot. Bonds8

About N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide

N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 4318535) has the molecular formula C25H21BrN2O3 and a molecular weight of 477.36 g/mol. Its IUPAC name is N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID4318535
Molecular FormulaC25H21BrN2O3
Molecular Weight477.36 g/mol
Exact Mass476.07
IUPAC NameN-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)NCc2ccccc2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C25H21BrN2O3/c1-30-23-13-20(22(26)14-24(23)31-17-19-10-6-3-7-11-19)12-21(15-27)25(29)28-16-18-8-4-2-5-9-18/h2-14H,16-17H2,1H3,(H,28,29)
InChIKeyCSFXLAKPFGTGDS-UHFFFAOYSA-N
XLogP5.26
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 55.26
H-Bond Donors ≤ 51
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

4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid
CID 4265392
4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid
CID 21167519
(Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 92980434
N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 3819567
3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3706351
(Z)-N-benzyl-2-cyano-3-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 124570330
(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238354
(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126249163
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 94851061
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 1117832
(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 35635544
(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 60593922

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide (CID 4318535) is N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide is COc1cc(C=C(C#N)C(=O)NCc2ccccc2)c(Br)cc1OCc1ccccc1.
What is the InChIKey of N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is CSFXLAKPFGTGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O3/c1-30-23-13-20(22(26)14-24(23)31-17-19-10-6-3-7-11-19)12-21(15-27)25(29)28-16-18-8-4-2-5-9-18/h2-14H,16-17H2,1H3,(H,28,29).
What are the key properties of N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide?
N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 477.36 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 4318535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).