(E)-3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)prop-2-enamide

C16H22BrNO2 — CID 718487

IUPAC(E)-3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C(C)C)C(C)C)cc1Br
InChIInChI=1S/C16H22BrNO2/c1-11(2)18(12(3)4)16(19)9-7-13-6-8-15(20-5)14(17)10-13/h6-12H,1-5H3/b9-7+
InChIKeyAPDMHZKESGQPPV-VQHVLOKHSA-N
MW340.26 g/mol
LogP4.12
Rot. Bonds5

About (E)-3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)prop-2-enamide

(E)-3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)prop-2-enamide (PubChem CID 718487) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)prop-2-enamide
PubChem CID718487
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name(E)-3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C(C)C)C(C)C)cc1Br
InChIInChI=1S/C16H22BrNO2/c1-11(2)18(12(3)4)16(19)9-7-13-6-8-15(20-5)14(17)10-13/h6-12H,1-5H3/b9-7+
InChIKeyAPDMHZKESGQPPV-VQHVLOKHSA-N
XLogP4.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-(3-bromo-4-methoxyphenyl)-N-cyclohexyl-N-methylprop-2-enamide
CID 1189186
Psammaplysene C
CID 24179740
Ianthelliformisamine A
CID 59051760
3-(3-Bromo-4-methoxy-phenyl)-2-cyano-N-cyclohexyl-acrylamide
CID 1124190
3-(3-Bromo-4-methoxyphenyl)-2-(4-morpholinylcarbonyl)acrylonitrile
CID 2256979
(E)-N-[3-[bis(3-aminopropyl)amino]propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide
CID 86765244
(E)-N-[3-(4-aminobutylamino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide;dihydrochloride
CID 90676107
(2E)-N-cyclohexyl-N-ethyl-3-(4-methoxyphenyl)prop-2-enamide
CID 890681
Ianthelliformisamine B
CID 59051761
3-(3-bromo-4-methoxyphenyl)-N-isopropylacrylamide
CID 718483
3-(3-bromo-4-methoxyphenyl)-N,N-diisobutylacrylamide
CID 1183401
3-(3-bromo-4-methoxyphenyl)-N-butylacrylamide
CID 1591371

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)prop-2-enamide (CID 718487) is (E)-3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)prop-2-enamide is COc1ccc(/C=C/C(=O)N(C(C)C)C(C)C)cc1Br.
What is the InChIKey of (E)-3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)prop-2-enamide?
The InChIKey is APDMHZKESGQPPV-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-11(2)18(12(3)4)16(19)9-7-13-6-8-15(20-5)14(17)10-13/h6-12H,1-5H3/b9-7+.
What are the key properties of (E)-3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)prop-2-enamide?
(E)-3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)prop-2-enamide has a molecular weight of 340.26 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)prop-2-enamide is sourced from PubChem (CID 718487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).