3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate

C22H21BrN2O6 — CID 2887489

IUPAC3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate
SMILESCC(=O)OCCCNC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O6/c1-14(26)29-10-2-9-24-22(28)18(25-21(27)16-4-6-17(23)7-5-16)11-15-3-8-19-20(12-15)31-13-30-19/h3-8,11-12H,2,9-10,13H2,1H3,(H,24,28)(H,25,27)
InChIKeySJYYBZYXTWJNIT-UHFFFAOYSA-N
MW489.32 g/mol
LogP3.02
Rot. Bonds8

About 3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate

3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate (PubChem CID 2887489) has the molecular formula C22H21BrN2O6 and a molecular weight of 489.32 g/mol. Its IUPAC name is 3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate.

Molecular Properties

Compound Name3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate
PubChem CID2887489
Molecular FormulaC22H21BrN2O6
Molecular Weight489.32 g/mol
Exact Mass488.06
IUPAC Name3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate
SMILESCC(=O)OCCCNC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2O6/c1-14(26)29-10-2-9-24-22(28)18(25-21(27)16-4-6-17(23)7-5-16)11-15-3-8-19-20(12-15)31-13-30-19/h3-8,11-12H,2,9-10,13H2,1H3,(H,24,28)(H,25,27)
InChIKeySJYYBZYXTWJNIT-UHFFFAOYSA-N
XLogP3.02
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoic acid
CID 2270042
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]butanoate
CID 2270041
2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]acetate
CID 2269691
N-[(Z)-3-[6-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22304466
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate
CID 2850824
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 5293625
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 45105677
N-[1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3844545
2-[[2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 2853606
3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid
CID 2908663
N-[1-(1,3-benzodioxol-5-yl)-3-(benzylamino)-3-oxoprop-1-en-2-yl]-4-propoxybenzamide
CID 2897598
N-[(Z)-3-[(2-acetamidophenyl)methylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057676

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate?
The IUPAC name of 3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate (CID 2887489) is 3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate.
What is the SMILES notation for 3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate?
The canonical SMILES for 3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate is CC(=O)OCCCNC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate?
The InChIKey is SJYYBZYXTWJNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O6/c1-14(26)29-10-2-9-24-22(28)18(25-21(27)16-4-6-17(23)7-5-16)11-15-3-8-19-20(12-15)31-13-30-19/h3-8,11-12H,2,9-10,13H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate?
3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate has a molecular weight of 489.32 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate is sourced from PubChem (CID 2887489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).