3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-bromophenyl)propyl]prop-2-enamide

C20H21BrN2O3 — CID 76854317

IUPAC3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-bromophenyl)propyl]prop-2-enamide
SMILESCCC(NC(=O)C=Cc1ccc(OCC(N)=O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O3/c1-2-18(15-6-8-16(21)9-7-15)23-20(25)12-5-14-3-10-17(11-4-14)26-13-19(22)24/h3-12,18H,2,13H2,1H3,(H2,22,24)(H,23,25)
InChIKeyAETDCQIIGBSSRT-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.59
Rot. Bonds8

About 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-bromophenyl)propyl]prop-2-enamide

3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-bromophenyl)propyl]prop-2-enamide (PubChem CID 76854317) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-bromophenyl)propyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-bromophenyl)propyl]prop-2-enamide
PubChem CID76854317
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-bromophenyl)propyl]prop-2-enamide
SMILESCCC(NC(=O)C=Cc1ccc(OCC(N)=O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O3/c1-2-18(15-6-8-16(21)9-7-15)23-20(25)12-5-14-3-10-17(11-4-14)26-13-19(22)24/h3-12,18H,2,13H2,1H3,(H2,22,24)(H,23,25)
InChIKeyAETDCQIIGBSSRT-UHFFFAOYSA-N
XLogP3.59
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate
CID 42920394
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 134030570
2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenoxy]acetamide
CID 52921216
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-methylpropyl)prop-2-enamide
CID 9400445
4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002714
(E)-3-(3,5-dimethoxyphenyl)-N-[1-(4-methoxyphenyl)propyl]prop-2-enamide
CID 18090461
(E)-N-[1-(4-methoxyphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 43916276
(E)-N-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 99996750
methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 134015817
(E)-3-(4-chlorophenyl)-N-[(1R)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 844531
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-cyclopentylprop-2-enamide
CID 134060013
(E)-N-(1-aminobutan-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 82354337

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-bromophenyl)propyl]prop-2-enamide?
The IUPAC name of 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-bromophenyl)propyl]prop-2-enamide (CID 76854317) is 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-bromophenyl)propyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-bromophenyl)propyl]prop-2-enamide?
The canonical SMILES for 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-bromophenyl)propyl]prop-2-enamide is CCC(NC(=O)C=Cc1ccc(OCC(N)=O)cc1)c1ccc(Br)cc1.
What is the InChIKey of 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-bromophenyl)propyl]prop-2-enamide?
The InChIKey is AETDCQIIGBSSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-2-18(15-6-8-16(21)9-7-15)23-20(25)12-5-14-3-10-17(11-4-14)26-13-19(22)24/h3-12,18H,2,13H2,1H3,(H2,22,24)(H,23,25).
What are the key properties of 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-bromophenyl)propyl]prop-2-enamide?
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-bromophenyl)propyl]prop-2-enamide has a molecular weight of 417.30 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[1-(4-bromophenyl)propyl]prop-2-enamide is sourced from PubChem (CID 76854317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).