(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide

C22H21BrN2O5 — CID 51138298

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide
SMILESCCCOc1c(Br)cc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C22H21BrN2O5/c1-3-6-28-21-17(23)8-15(10-20(21)27-2)7-16(11-24)22(26)25-12-14-4-5-18-19(9-14)30-13-29-18/h4-5,7-10H,3,6,12-13H2,1-2H3,(H,25,26)/b16-7+
InChIKeyYXHGRENFYHQFKB-FRKPEAEDSA-N
MW473.32 g/mol
LogP4.20
Rot. Bonds8

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 51138298) has the molecular formula C22H21BrN2O5 and a molecular weight of 473.32 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID51138298
Molecular FormulaC22H21BrN2O5
Molecular Weight473.32 g/mol
Exact Mass472.06
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide
SMILESCCCOc1c(Br)cc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C22H21BrN2O5/c1-3-6-28-21-17(23)8-15(10-20(21)27-2)7-16(11-24)22(26)25-12-14-4-5-18-19(9-14)30-13-29-18/h4-5,7-10H,3,6,12-13H2,1-2H3,(H,25,26)/b16-7+
InChIKeyYXHGRENFYHQFKB-FRKPEAEDSA-N
XLogP4.20
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 17280259
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126199326
methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate
CID 2688356
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 18268921
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646674
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 27395483
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108841465
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 17264600
(Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 99893769
N-benzyl-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879719
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108841493
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 17371848

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide (CID 51138298) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide is CCCOc1c(Br)cc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is YXHGRENFYHQFKB-FRKPEAEDSA-N. The full InChI is InChI=1S/C22H21BrN2O5/c1-3-6-28-21-17(23)8-15(10-20(21)27-2)7-16(11-24)22(26)25-12-14-4-5-18-19(9-14)30-13-29-18/h4-5,7-10H,3,6,12-13H2,1-2H3,(H,25,26)/b16-7+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 473.32 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 51138298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).