3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium

C21H24FN4O4+ — CID 7033191

IUPAC3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=O)/C(=C/c1ccccc1F)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23FN4O4/c1-25(2)13-5-12-23-21(28)19(14-16-6-3-4-7-18(16)22)24-20(27)15-8-10-17(11-9-15)26(29)30/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,23,28)(H,24,27)/p+1/b19-14-
InChIKeyFLUSMUDYLSCLCG-RGEXLXHISA-O
MW415.45 g/mol
LogP1.16
Rot. Bonds9

About 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium

3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium (PubChem CID 7033191) has the molecular formula C21H24FN4O4+ and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
PubChem CID7033191
Molecular FormulaC21H24FN4O4+
Molecular Weight415.45 g/mol
Exact Mass415.18
IUPAC Name3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
SMILESC[NH+](C)CCCNC(=O)/C(=C/c1ccccc1F)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23FN4O4/c1-25(2)13-5-12-23-21(28)19(14-16-6-3-4-7-18(16)22)24-20(27)15-8-10-17(11-9-15)26(29)30/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,23,28)(H,24,27)/p+1/b19-14-
InChIKeyFLUSMUDYLSCLCG-RGEXLXHISA-O
XLogP1.16
TPSA105.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.16
H-Bond Donors ≤ 53
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 44721547
3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
CID 7253672
dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium
CID 7240948
3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium
CID 7263753
N-[1-(2-fluorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2860308
N-[(Z)-1-(2-fluorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 7033587
N-[3-[3-(dimethylamino)propylamino]-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 3126647
N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104323
N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide
CID 3104296
N-[(E)-3-(benzylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5440572
N-[(2E,4E)-1-(butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
CID 6533578
3-[[2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 3095002

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium (CID 7033191) is 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium is C[NH+](C)CCCNC(=O)/C(=C/c1ccccc1F)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium?
The InChIKey is FLUSMUDYLSCLCG-RGEXLXHISA-O. The full InChI is InChI=1S/C21H23FN4O4/c1-25(2)13-5-12-23-21(28)19(14-16-6-3-4-7-18(16)22)24-20(27)15-8-10-17(11-9-15)26(29)30/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,23,28)(H,24,27)/p+1/b19-14-.
What are the key properties of 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium?
3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium has a molecular weight of 415.45 g/mol, XLogP of 1.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7033191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).