3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium

C26H29BrN3O3+ — CID 6996694

IUPAC3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
SMILESCc1ccc(C(=O)NC(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)NCCC[NH+](C)C)cc1
InChIInChI=1S/C26H28BrN3O3/c1-18-5-7-20(8-6-18)25(31)29-23(26(32)28-15-4-16-30(2)3)17-22-13-14-24(33-22)19-9-11-21(27)12-10-19/h5-14,17H,4,15-16H2,1-3H3,(H,28,32)(H,29,31)/p+1
InChIKeyIFTAUFOEDCOUKF-UHFFFAOYSA-O
MW511.44 g/mol
LogP3.44
Rot. Bonds9

About 3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium

3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium (PubChem CID 6996694) has the molecular formula C26H29BrN3O3+ and a molecular weight of 511.44 g/mol. Its IUPAC name is 3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
PubChem CID6996694
Molecular FormulaC26H29BrN3O3+
Molecular Weight511.44 g/mol
Exact Mass510.14
IUPAC Name3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
SMILESCc1ccc(C(=O)NC(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)NCCC[NH+](C)C)cc1
InChIInChI=1S/C26H28BrN3O3/c1-18-5-7-20(8-6-18)25(31)29-23(26(32)28-15-4-16-30(2)3)17-22-13-14-24(33-22)19-9-11-21(27)12-10-19/h5-14,17H,4,15-16H2,1-3H3,(H,28,32)(H,29,31)/p+1
InChIKeyIFTAUFOEDCOUKF-UHFFFAOYSA-O
XLogP3.44
TPSA75.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium with MolForge

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Related Compounds

N-[(Z)-1-[5-(4-bromophenyl)furan-2-yl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 34318326
N-[(E)-1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2131892
N-[(Z)-3-(butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 20834470
3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
CID 7253672
N-[(E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 6034178
N-[1-[5-(4-bromophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]-4-methoxybenzamide
CID 3789373
N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 5292556
N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[[3-(phenylcarbamothioylamino)phenyl]methylamino]prop-1-en-2-yl]benzamide
CID 87047463
N-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
CID 3990191
N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3869883
N-[1-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-3-[3-(diethylamino)propylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3227852
N-[(Z)-1-(4-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium (CID 6996694) is 3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium is Cc1ccc(C(=O)NC(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)NCCC[NH+](C)C)cc1.
What is the InChIKey of 3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium?
The InChIKey is IFTAUFOEDCOUKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28BrN3O3/c1-18-5-7-20(8-6-18)25(31)29-23(26(32)28-15-4-16-30(2)3)17-22-13-14-24(33-22)19-9-11-21(27)12-10-19/h5-14,17H,4,15-16H2,1-3H3,(H,28,32)(H,29,31)/p+1.
What are the key properties of 3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium?
3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium has a molecular weight of 511.44 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 6996694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).