(E)-N-[1-(4-bromophenyl)cyclopropyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide

C21H19BrN2O3 — CID 55825524

IUPAC(E)-N-[1-(4-bromophenyl)cyclopropyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2(c3ccc(Br)cc3)CC2)ccc1OCC#N
InChIInChI=1S/C21H19BrN2O3/c1-26-19-14-15(2-8-18(19)27-13-12-23)3-9-20(25)24-21(10-11-21)16-4-6-17(22)7-5-16/h2-9,14H,10-11,13H2,1H3,(H,24,25)/b9-3+
InChIKeyNZSROOSRYQKVHI-YCRREMRBSA-N
MW427.30 g/mol
LogP4.18
Rot. Bonds7

About (E)-N-[1-(4-bromophenyl)cyclopropyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-[1-(4-bromophenyl)cyclopropyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 55825524) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is (E)-N-[1-(4-bromophenyl)cyclopropyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(4-bromophenyl)cyclopropyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID55825524
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC Name(E)-N-[1-(4-bromophenyl)cyclopropyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2(c3ccc(Br)cc3)CC2)ccc1OCC#N
InChIInChI=1S/C21H19BrN2O3/c1-26-19-14-15(2-8-18(19)27-13-12-23)3-9-20(25)24-21(10-11-21)16-4-6-17(22)7-5-16/h2-9,14H,10-11,13H2,1H3,(H,24,25)/b9-3+
InChIKeyNZSROOSRYQKVHI-YCRREMRBSA-N
XLogP4.18
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
2-[2-methoxy-4-[(E)-3-(1-methylcyclopropyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 8827378
(E)-N-(2-bromophenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26536920
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-methylbutan-2-yl)prop-2-enamide
CID 2668646
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
CID 4573214
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[2-(dimethylamino)-2-oxoethyl]prop-2-enamide
CID 9480698
(E)-N-[1-(4-bromophenyl)cyclopropyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 55825522
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
CID 75616904
(E)-N-[(1R)-1-(2-bromophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9220124
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9479813
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2470873

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4-bromophenyl)cyclopropyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-[1-(4-bromophenyl)cyclopropyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (CID 55825524) is (E)-N-[1-(4-bromophenyl)cyclopropyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(4-bromophenyl)cyclopropyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[1-(4-bromophenyl)cyclopropyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)NC2(c3ccc(Br)cc3)CC2)ccc1OCC#N.
What is the InChIKey of (E)-N-[1-(4-bromophenyl)cyclopropyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is NZSROOSRYQKVHI-YCRREMRBSA-N. The full InChI is InChI=1S/C21H19BrN2O3/c1-26-19-14-15(2-8-18(19)27-13-12-23)3-9-20(25)24-21(10-11-21)16-4-6-17(22)7-5-16/h2-9,14H,10-11,13H2,1H3,(H,24,25)/b9-3+.
What are the key properties of (E)-N-[1-(4-bromophenyl)cyclopropyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-[1-(4-bromophenyl)cyclopropyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 427.30 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(4-bromophenyl)cyclopropyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 55825524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).