sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate

C20H21N2NaO4 — CID 166273938

IUPACsodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate
SMILESCC(=O)NCc1ccc(NC(=O)CC(Cc2ccccc2)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C20H22N2O4.Na/c1-14(23)21-13-16-7-9-18(10-8-16)22-19(24)12-17(20(25)26)11-15-5-3-2-4-6-15;/h2-10,17H,11-13H2,1H3,(H,21,23)(H,22,24)(H,25,26);/q;+1/p-1
InChIKeyKRMZRCOBUZYEMA-UHFFFAOYSA-M
MW376.39 g/mol
LogP-1.74
Rot. Bonds8

About sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate

sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate (PubChem CID 166273938) has the molecular formula C20H21N2NaO4 and a molecular weight of 376.39 g/mol. Its IUPAC name is sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate
PubChem CID166273938
Molecular FormulaC20H21N2NaO4
Molecular Weight376.39 g/mol
Exact Mass376.14
IUPAC Namesodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate
SMILESCC(=O)NCc1ccc(NC(=O)CC(Cc2ccccc2)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C20H22N2O4.Na/c1-14(23)21-13-16-7-9-18(10-8-16)22-19(24)12-17(20(25)26)11-15-5-3-2-4-6-15;/h2-10,17H,11-13H2,1H3,(H,21,23)(H,22,24)(H,25,26);/q;+1/p-1
InChIKeyKRMZRCOBUZYEMA-UHFFFAOYSA-M
XLogP-1.74
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(4-iodoanilino)-2-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 6963436
N-[4-(benzylcarbamoylamino)phenyl]-3-methylbutanamide
CID 32537851
N-[(4-anilinophenyl)methyl]acetamide
CID 11853463
(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate
CID 7787033
(2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6988208
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
4-(acetamidomethyl)-N-(4-phenylphenyl)benzamide
CID 78805930
(2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid
CID 1112955
N-benzyl-2-[(2-benzyl-4-oxopentanethioyl)amino]acetamide
CID 88698124
sodium (2S,3R)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-2-hydroxy-4-phenylbutanoate
CID 23691682
N-benzylacetamide;ethanamine
CID 22257034
N-benzylacetamide;toluene
CID 175498463

Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate?
The IUPAC name of sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate (CID 166273938) is sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate.
What is the SMILES notation for sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate?
The canonical SMILES for sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate is CC(=O)NCc1ccc(NC(=O)CC(Cc2ccccc2)C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate?
The InChIKey is KRMZRCOBUZYEMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N2O4.Na/c1-14(23)21-13-16-7-9-18(10-8-16)22-19(24)12-17(20(25)26)11-15-5-3-2-4-6-15;/h2-10,17H,11-13H2,1H3,(H,21,23)(H,22,24)(H,25,26);/q;+1/p-1.
What are the key properties of sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate?
sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate has a molecular weight of 376.39 g/mol, XLogP of -1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate is sourced from PubChem (CID 166273938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).