2-carboxyphenolate;2-[2-(N-(2-chlorobenzoyl)-4-ethoxyanilino)propanoylamino]ethyl-diethylazanium

C31H38ClN3O6 — CID 54675929

IUPAC2-carboxyphenolate;2-[2-(N-(2-chlorobenzoyl)-4-ethoxyanilino)propanoylamino]ethyl-diethylazanium
SMILESCCOc1ccc(N(C(=O)c2ccccc2Cl)C(C)C(=O)NCC[NH+](CC)CC)cc1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C24H32ClN3O3.C7H6O3/c1-5-27(6-2)17-16-26-23(29)18(4)28(19-12-14-20(15-13-19)31-7-3)24(30)21-10-8-9-11-22(21)25;8-6-4-2-1-3-5(6)7(9)10/h8-15,18H,5-7,16-17H2,1-4H3,(H,26,29);1-4,8H,(H,9,10)
InChIKeyHZLVVFBYAQHPDB-UHFFFAOYSA-N
MW584.11 g/mol
LogP3.27
Rot. Bonds12

About 2-carboxyphenolate;2-[2-(N-(2-chlorobenzoyl)-4-ethoxyanilino)propanoylamino]ethyl-diethylazanium

2-carboxyphenolate;2-[2-(N-(2-chlorobenzoyl)-4-ethoxyanilino)propanoylamino]ethyl-diethylazanium (PubChem CID 54675929) has the molecular formula C31H38ClN3O6 and a molecular weight of 584.11 g/mol. Its IUPAC name is 2-carboxyphenolate;2-[2-(N-(2-chlorobenzoyl)-4-ethoxyanilino)propanoylamino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-carboxyphenolate;2-[2-(N-(2-chlorobenzoyl)-4-ethoxyanilino)propanoylamino]ethyl-diethylazanium
PubChem CID54675929
Molecular FormulaC31H38ClN3O6
Molecular Weight584.11 g/mol
Exact Mass583.24
IUPAC Name2-carboxyphenolate;2-[2-(N-(2-chlorobenzoyl)-4-ethoxyanilino)propanoylamino]ethyl-diethylazanium
SMILESCCOc1ccc(N(C(=O)c2ccccc2Cl)C(C)C(=O)NCC[NH+](CC)CC)cc1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C24H32ClN3O3.C7H6O3/c1-5-27(6-2)17-16-26-23(29)18(4)28(19-12-14-20(15-13-19)31-7-3)24(30)21-10-8-9-11-22(21)25;8-6-4-2-1-3-5(6)7(9)10/h8-15,18H,5-7,16-17H2,1-4H3,(H,26,29);1-4,8H,(H,9,10)
InChIKeyHZLVVFBYAQHPDB-UHFFFAOYSA-N
XLogP3.27
TPSA123.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.11
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(2-chlorophenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648319
N-(2-aminoethyl)-2,4-dichloro-N-{4-[(4-chlorophenyl)methoxy]phenyl}benzamide
CID 122196558
4-(((3-((2-(4-(4-Chlorophenoxy)phenylamino)-2-oxoethyl)(methyl)amino)propyl)(methyl)amino)methyl)benzoic acid
CID 44567730
4-((Methyl(3-(2-oxo-2-(4-phenoxyphenylamino)ethylamino)propyl)amino)methyl)benzoic acid
CID 44567767
4-((3-(Methyl(2-oxo-2-(4-phenoxyphenylamino)ethyl)amino)propylamino)methyl)benzoic acid
CID 44567768
4-((Methyl(2-(methyl(2-oxo-2-(4-phenoxyphenylamino)ethyl)amino)ethyl)amino)methyl)benzoic acid
CID 44567770
2-chloro-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 8032348
2-chloro-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 16296817
2-[(4-chlorophenyl)methoxy]-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 18279234
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-methoxy-benzoylamino)-propionic acid
CID 44461783
N-[4-(4-chlorophenoxy)-3-(diethylaminomethyl)phenyl]-2-hydroxybenzamide;hydrochloride
CID 44537309
N-(2-aminoethyl)-2,4-dichloro-N-[4-[(4-chlorophenyl)methoxy]phenyl]benzamide;hydrochloride
CID 137642106

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;2-[2-(N-(2-chlorobenzoyl)-4-ethoxyanilino)propanoylamino]ethyl-diethylazanium?
The IUPAC name of 2-carboxyphenolate;2-[2-(N-(2-chlorobenzoyl)-4-ethoxyanilino)propanoylamino]ethyl-diethylazanium (CID 54675929) is 2-carboxyphenolate;2-[2-(N-(2-chlorobenzoyl)-4-ethoxyanilino)propanoylamino]ethyl-diethylazanium.
What is the SMILES notation for 2-carboxyphenolate;2-[2-(N-(2-chlorobenzoyl)-4-ethoxyanilino)propanoylamino]ethyl-diethylazanium?
The canonical SMILES for 2-carboxyphenolate;2-[2-(N-(2-chlorobenzoyl)-4-ethoxyanilino)propanoylamino]ethyl-diethylazanium is CCOc1ccc(N(C(=O)c2ccccc2Cl)C(C)C(=O)NCC[NH+](CC)CC)cc1.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;2-[2-(N-(2-chlorobenzoyl)-4-ethoxyanilino)propanoylamino]ethyl-diethylazanium?
The InChIKey is HZLVVFBYAQHPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O3.C7H6O3/c1-5-27(6-2)17-16-26-23(29)18(4)28(19-12-14-20(15-13-19)31-7-3)24(30)21-10-8-9-11-22(21)25;8-6-4-2-1-3-5(6)7(9)10/h8-15,18H,5-7,16-17H2,1-4H3,(H,26,29);1-4,8H,(H,9,10).
What are the key properties of 2-carboxyphenolate;2-[2-(N-(2-chlorobenzoyl)-4-ethoxyanilino)propanoylamino]ethyl-diethylazanium?
2-carboxyphenolate;2-[2-(N-(2-chlorobenzoyl)-4-ethoxyanilino)propanoylamino]ethyl-diethylazanium has a molecular weight of 584.11 g/mol, XLogP of 3.27, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;2-[2-(N-(2-chlorobenzoyl)-4-ethoxyanilino)propanoylamino]ethyl-diethylazanium is sourced from PubChem (CID 54675929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).