sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate

C12H13ClNNaO3 — CID 154832871

IUPACsodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate
SMILESCC(NC(=O)CCC(=O)[O-])c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C12H14ClNO3.Na/c1-8(9-2-4-10(13)5-3-9)14-11(15)6-7-12(16)17;/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17);/q;+1/p-1
InChIKeyLSLVBMFBPMFJKO-UHFFFAOYSA-M
MW277.68 g/mol
LogP-1.95
Rot. Bonds5

About sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate

sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate (PubChem CID 154832871) has the molecular formula C12H13ClNNaO3 and a molecular weight of 277.68 g/mol. Its IUPAC name is sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate
PubChem CID154832871
Molecular FormulaC12H13ClNNaO3
Molecular Weight277.68 g/mol
Exact Mass277.05
IUPAC Namesodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate
SMILESCC(NC(=O)CCC(=O)[O-])c1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C12H14ClNO3.Na/c1-8(9-2-4-10(13)5-3-9)14-11(15)6-7-12(16)17;/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17);/q;+1/p-1
InChIKeyLSLVBMFBPMFJKO-UHFFFAOYSA-M
XLogP-1.95
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.68
LogP ≤ 5-1.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypentanamide
CID 81354657
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxybutanamide
CID 81354540
5-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]pentanamide
CID 81352741
4-amino-N-[1-(4-chlorophenyl)ethyl]pentanamide;hydrochloride
CID 120559125
ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate
CID 81356588
5-amino-N-[1-(4-chlorophenyl)ethyl]-4-methylpentanamide
CID 82011641
6-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]hexanamide
CID 81355233
6-amino-N-[(1R)-1-(4-chlorophenyl)ethyl]hexanamide
CID 81353655
N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide
CID 18072303
2-(4-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751569
N-[1-(4-chlorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119685501
N-[1-(4-chlorophenyl)ethyl]-2-methoxyacetamide
CID 18374039

Frequently Asked Questions

What is the IUPAC name of sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate?
The IUPAC name of sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate (CID 154832871) is sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate?
The canonical SMILES for sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate is CC(NC(=O)CCC(=O)[O-])c1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate?
The InChIKey is LSLVBMFBPMFJKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14ClNO3.Na/c1-8(9-2-4-10(13)5-3-9)14-11(15)6-7-12(16)17;/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17);/q;+1/p-1.
What are the key properties of sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate?
sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate has a molecular weight of 277.68 g/mol, XLogP of -1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 154832871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).