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

C22H27FN3O2+ — CID 7253672

IUPAC3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
SMILESCc1ccc(C(=O)N/C(=C\c2ccccc2F)C(=O)NCCC[NH+](C)C)cc1
InChIInChI=1S/C22H26FN3O2/c1-16-9-11-17(12-10-16)21(27)25-20(15-18-7-4-5-8-19(18)23)22(28)24-13-6-14-26(2)3/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,24,28)(H,25,27)/p+1/b20-15-
InChIKeyYJCNSSMOUSTLCC-HKWRFOASSA-O
MW384.48 g/mol
LogP1.56
Rot. Bonds8

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

3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium (PubChem CID 7253672) has the molecular formula C22H27FN3O2+ and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
PubChem CID7253672
Molecular FormulaC22H27FN3O2+
Molecular Weight384.48 g/mol
Exact Mass384.21
IUPAC Name3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
SMILESCc1ccc(C(=O)N/C(=C\c2ccccc2F)C(=O)NCCC[NH+](C)C)cc1
InChIInChI=1S/C22H26FN3O2/c1-16-9-11-17(12-10-16)21(27)25-20(15-18-7-4-5-8-19(18)23)22(28)24-13-6-14-26(2)3/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,24,28)(H,25,27)/p+1/b20-15-
InChIKeyYJCNSSMOUSTLCC-HKWRFOASSA-O
XLogP1.56
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.56
H-Bond Donors ≤ 53
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

3-[[(Z)-3-(2-fluorophenyl)-2-[(4-nitrobenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
CID 7033191
N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide
CID 3104296
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-[1-(2-fluorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3104297
N-[(Z)-3-(butylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 44721547
3-[[3-[5-(4-bromophenyl)furan-2-yl]-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium
CID 6996694
N-[(E)-3-(benzylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5440572
dimethyl-[3-[[(E)-2-[(4-nitrobenzoyl)amino]-3-phenylprop-2-enoyl]amino]propyl]azanium
CID 7240948
3-[[4-[3-(dimethylazaniumyl)propylcarbamoyl]benzoyl]amino]propyl-dimethylazanium
CID 2164611
N-[(Z)-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 7345085

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium (CID 7253672) is 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium is Cc1ccc(C(=O)N/C(=C\c2ccccc2F)C(=O)NCCC[NH+](C)C)cc1.
What is the InChIKey of 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium?
The InChIKey is YJCNSSMOUSTLCC-HKWRFOASSA-O. The full InChI is InChI=1S/C22H26FN3O2/c1-16-9-11-17(12-10-16)21(27)25-20(15-18-7-4-5-8-19(18)23)22(28)24-13-6-14-26(2)3/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,24,28)(H,25,27)/p+1/b20-15-.
What are the key properties of 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium?
3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium has a molecular weight of 384.48 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(2-fluorophenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7253672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).