sodium 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate

C28H27ClN3NaO5 — CID 53240409

IUPACsodium 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate
SMILESO=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)[O-].[Na+]
InChIInChI=1S/C28H28ClN3O5.Na/c29-22-11-12-24(23(17-22)28(35)36)30-25(33)18-37-19-26(34)31-13-15-32(16-14-31)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21;/h1-12,17,27H,13-16,18-19H2,(H,30,33)(H,35,36);/q;+1/p-1
InChIKeyJSHSGBIWNPQCQZ-UHFFFAOYSA-M
MW543.98 g/mol
LogP-0.40
Rot. Bonds9

About sodium 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate

sodium 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate (PubChem CID 53240409) has the molecular formula C28H27ClN3NaO5 and a molecular weight of 543.98 g/mol. Its IUPAC name is sodium 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate.

Molecular Properties

Compound Namesodium 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate
PubChem CID53240409
Molecular FormulaC28H27ClN3NaO5
Molecular Weight543.98 g/mol
Exact Mass543.15
IUPAC Namesodium 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate
SMILESO=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)[O-].[Na+]
InChIInChI=1S/C28H28ClN3O5.Na/c29-22-11-12-24(23(17-22)28(35)36)30-25(33)18-37-19-26(34)31-13-15-32(16-14-31)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21;/h1-12,17,27H,13-16,18-19H2,(H,30,33)(H,35,36);/q;+1/p-1
InChIKeyJSHSGBIWNPQCQZ-UHFFFAOYSA-M
XLogP-0.40
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.98
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate with MolForge

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Related Compounds

TM5275free
CID 25174437
5-Chloro-2-[((2-[ethyl(4'-fluoro-4-methylbiphenyl-3-yl)amino]-2-oxoethoxy)acetyl)amino]benzoic acid
CID 44251015
2-[[2-[2-[5-(4-Acetamidophenyl)-2-methylanilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic acid
CID 44251375
2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl 3-chlorobenzoate
CID 978516
[2-(4-Benzylpiperazin-1-yl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9205433
2-{2-[4-(6-Chloro-2-oxo-4H-benzo[d][1,3]oxazin-1-yl)-piperidin-1-yl]-acetylamino}-benzoic acid methyl ester
CID 9981549
N-(2-benzoylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
CID 10459933
[2-[[2-(2-Ethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chlorobenzoate
CID 2624463
[2-(2-Benzoyl-4-chloroanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2117736
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 2-anilinobenzoate
CID 2348321
[2-(2-Benzoyl-4-chloroanilino)-2-oxoethyl] benzoate
CID 2426060
Methyl 2-[[2-(5-chloro-2-morpholin-4-ylanilino)acetyl]amino]benzoate
CID 2437231

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate?
The IUPAC name of sodium 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate (CID 53240409) is sodium 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate.
What is the SMILES notation for sodium 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate?
The canonical SMILES for sodium 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate is O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate?
The InChIKey is JSHSGBIWNPQCQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28ClN3O5.Na/c29-22-11-12-24(23(17-22)28(35)36)30-25(33)18-37-19-26(34)31-13-15-32(16-14-31)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21;/h1-12,17,27H,13-16,18-19H2,(H,30,33)(H,35,36);/q;+1/p-1.
What are the key properties of sodium 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate?
sodium 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate has a molecular weight of 543.98 g/mol, XLogP of -0.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate is sourced from PubChem (CID 53240409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).