ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate

C22H25N2O3+ — CID 8759498

IUPACethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H24N2O3/c1-2-27-22(26)19-10-6-7-11-20(19)23-21(25)16-24-14-12-18(13-15-24)17-8-4-3-5-9-17/h3-12H,2,13-16H2,1H3,(H,23,25)/p+1
InChIKeySWDTZBCHHTZMRX-UHFFFAOYSA-O
MW365.45 g/mol
LogP2.17
Rot. Bonds6

About ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate

ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate (PubChem CID 8759498) has the molecular formula C22H25N2O3+ and a molecular weight of 365.45 g/mol. Its IUPAC name is ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate
PubChem CID8759498
Molecular FormulaC22H25N2O3+
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Nameethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H24N2O3/c1-2-27-22(26)19-10-6-7-11-20(19)23-21(25)16-24-14-12-18(13-15-24)17-8-4-3-5-9-17/h3-12H,2,13-16H2,1H3,(H,23,25)/p+1
InChIKeySWDTZBCHHTZMRX-UHFFFAOYSA-O
XLogP2.17
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759524
2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 2117129
N'-acetyl-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetohydrazide
CID 8555130
ethyl 2-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930711
ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate
CID 8899937
ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate
CID 11940744
ethyl 2-(propanoylamino)benzoate
CID 4190428
N-(4-chloro-2-fluorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759451
N'-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]benzohydrazide
CID 8758997
2-[2-(2-ethoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 60662085
N-(2-chloro-4,6-dimethylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759007
ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
CID 9262167

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate (CID 8759498) is ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C[NH+]1CC=C(c2ccccc2)CC1.
What is the InChIKey of ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate?
The InChIKey is SWDTZBCHHTZMRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N2O3/c1-2-27-22(26)19-10-6-7-11-20(19)23-21(25)16-24-14-12-18(13-15-24)17-8-4-3-5-9-17/h3-12H,2,13-16H2,1H3,(H,23,25)/p+1.
What are the key properties of ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate?
ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate has a molecular weight of 365.45 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 8759498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).