2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate

C20H19BrN2O4 — CID 2850824

IUPAC2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)C(=Cc1ccc(Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C20H19BrN2O4/c1-14(24)27-12-11-22-20(26)18(13-15-7-9-17(21)10-8-15)23-19(25)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3,(H,22,26)(H,23,25)
InChIKeyJAOMWDYJXAYQIC-UHFFFAOYSA-N
MW431.29 g/mol
LogP2.90
Rot. Bonds7

About 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate

2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate (PubChem CID 2850824) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate
PubChem CID2850824
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)C(=Cc1ccc(Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C20H19BrN2O4/c1-14(24)27-12-11-22-20(26)18(13-15-7-9-17(21)10-8-15)23-19(25)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3,(H,22,26)(H,23,25)
InChIKeyJAOMWDYJXAYQIC-UHFFFAOYSA-N
XLogP2.90
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate
CID 3102068
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
N-[(E)-3-(benzylamino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5438976
6-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 22301297
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate
CID 5341103
3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate
CID 2887489
2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 3126165
N-[1-(4-methoxyphenyl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3726338
N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6367639
N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1316968
N-[3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3735043

Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate?
The IUPAC name of 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate (CID 2850824) is 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate.
What is the SMILES notation for 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate?
The canonical SMILES for 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate is CC(=O)OCCNC(=O)C(=Cc1ccc(Br)cc1)NC(=O)c1ccccc1.
What is the InChIKey of 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate?
The InChIKey is JAOMWDYJXAYQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-14(24)27-12-11-22-20(26)18(13-15-7-9-17(21)10-8-15)23-19(25)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3,(H,22,26)(H,23,25).
What are the key properties of 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate?
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate has a molecular weight of 431.29 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate is sourced from PubChem (CID 2850824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).