sodium 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate

C22H25N2NaO3 — CID 70417455

IUPACsodium 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate
SMILESCCNC(=O)C(c1ccc(C(=O)[O-])cc1)c1ccccc1N1CCCCC1.[Na+]
InChIInChI=1S/C22H26N2O3.Na/c1-2-23-21(25)20(16-10-12-17(13-11-16)22(26)27)18-8-4-5-9-19(18)24-14-6-3-7-15-24;/h4-5,8-13,20H,2-3,6-7,14-15H2,1H3,(H,23,25)(H,26,27);/q;+1/p-1
InChIKeyGISYMRTZOPBYQQ-UHFFFAOYSA-M
MW388.44 g/mol
LogP-0.69
Rot. Bonds6

About sodium 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate

sodium 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate (PubChem CID 70417455) has the molecular formula C22H25N2NaO3 and a molecular weight of 388.44 g/mol. Its IUPAC name is sodium 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate.

Molecular Properties

Compound Namesodium 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate
PubChem CID70417455
Molecular FormulaC22H25N2NaO3
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Namesodium 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate
SMILESCCNC(=O)C(c1ccc(C(=O)[O-])cc1)c1ccccc1N1CCCCC1.[Na+]
InChIInChI=1S/C22H26N2O3.Na/c1-2-23-21(25)20(16-10-12-17(13-11-16)22(26)27)18-8-4-5-9-19(18)24-14-6-3-7-15-24;/h4-5,8-13,20H,2-3,6-7,14-15H2,1H3,(H,23,25)(H,26,27);/q;+1/p-1
InChIKeyGISYMRTZOPBYQQ-UHFFFAOYSA-M
XLogP-0.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]-N-methylbenzamide
CID 54482045
N-butyl-4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzamide
CID 54471905
2-formyloxyethyl 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate
CID 57192962
4-[1-(5-amino-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid
CID 54031071
4-[1-(5-acetamido-2-piperidin-1-ylphenyl)-2-(ethylamino)-2-oxoethyl]benzoic acid
CID 70417583
ethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate
CID 54555579
ethyl 2-phenyl-2-(2-piperidin-1-ylphenyl)acetate
CID 54107897
1-[2-(azepan-1-yl)phenyl]-N-ethylpropan-1-amine
CID 112677754
(1R)-1-(2-piperidin-1-ylphenyl)propan-1-ol
CID 103959701
4-[2-[[(4-methoxyphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 13281042
methyl 4-[1-[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]-2-(ethylamino)-2-oxoethyl]benzoate
CID 54547355
ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate
CID 57253185

Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate?
The IUPAC name of sodium 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate (CID 70417455) is sodium 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate.
What is the SMILES notation for sodium 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate?
The canonical SMILES for sodium 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate is CCNC(=O)C(c1ccc(C(=O)[O-])cc1)c1ccccc1N1CCCCC1.[Na+].
What is the InChIKey of sodium 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate?
The InChIKey is GISYMRTZOPBYQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26N2O3.Na/c1-2-23-21(25)20(16-10-12-17(13-11-16)22(26)27)18-8-4-5-9-19(18)24-14-6-3-7-15-24;/h4-5,8-13,20H,2-3,6-7,14-15H2,1H3,(H,23,25)(H,26,27);/q;+1/p-1.
What are the key properties of sodium 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate?
sodium 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate has a molecular weight of 388.44 g/mol, XLogP of -0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate is sourced from PubChem (CID 70417455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).