2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C20H20BrClN2O2 — CID 2928761

IUPAC2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCNC(=O)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1Br
InChIInChI=1S/C20H20BrClN2O2/c1-2-3-12-23-20(26)18(13-14-8-10-15(22)11-9-14)24-19(25)16-6-4-5-7-17(16)21/h4-11,13H,2-3,12H2,1H3,(H,23,26)(H,24,25)
InChIKeyUQMIQIDYFXMDDY-UHFFFAOYSA-N
MW435.75 g/mol
LogP4.79
Rot. Bonds7

About 2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2928761) has the molecular formula C20H20BrClN2O2 and a molecular weight of 435.75 g/mol. Its IUPAC name is 2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2928761
Molecular FormulaC20H20BrClN2O2
Molecular Weight435.75 g/mol
Exact Mass434.04
IUPAC Name2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCNC(=O)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1Br
InChIInChI=1S/C20H20BrClN2O2/c1-2-3-12-23-20(26)18(13-14-8-10-15(22)11-9-14)24-19(25)16-6-4-5-7-17(16)21/h4-11,13H,2-3,12H2,1H3,(H,23,26)(H,24,25)
InChIKeyUQMIQIDYFXMDDY-UHFFFAOYSA-N
XLogP4.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.75
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoic acid
CID 2897477
2-bromo-N-[3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 4128024
4-[[2-[(2-bromobenzoyl)amino]-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]butanoic acid
CID 2887889
2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1327985
2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
CID 45068608
N-[(Z)-3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-iodobenzamide
CID 2177928
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
(2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2257706
3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium
CID 7263753
N-[3-(butylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3633246
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
4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 2247828

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 2928761) is 2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CCCCNC(=O)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is UQMIQIDYFXMDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN2O2/c1-2-3-12-23-20(26)18(13-14-8-10-15(22)11-9-14)24-19(25)16-6-4-5-7-17(16)21/h4-11,13H,2-3,12H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 435.75 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2928761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).