sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate

C19H18NNaO4 — CID 167799892

IUPACsodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)NCc1ccc(-c2ccc3c(c2)CCO3)cc1.[Na+]
InChIInChI=1S/C19H19NO4.Na/c21-18(7-8-19(22)23)20-12-13-1-3-14(4-2-13)15-5-6-17-16(11-15)9-10-24-17;/h1-6,11H,7-10,12H2,(H,20,21)(H,22,23);/q;+1/p-1
InChIKeyHWXUBUKBPLAKEF-UHFFFAOYSA-M
MW347.35 g/mol
LogP-1.56
Rot. Bonds6

About sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate

sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate (PubChem CID 167799892) has the molecular formula C19H18NNaO4 and a molecular weight of 347.35 g/mol. Its IUPAC name is sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate
PubChem CID167799892
Molecular FormulaC19H18NNaO4
Molecular Weight347.35 g/mol
Exact Mass347.11
IUPAC Namesodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)NCc1ccc(-c2ccc3c(c2)CCO3)cc1.[Na+]
InChIInChI=1S/C19H19NO4.Na/c21-18(7-8-19(22)23)20-12-13-1-3-14(4-2-13)15-5-6-17-16(11-15)9-10-24-17;/h1-6,11H,7-10,12H2,(H,20,21)(H,22,23);/q;+1/p-1
InChIKeyHWXUBUKBPLAKEF-UHFFFAOYSA-M
XLogP-1.56
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]butanamide
CID 119758146
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pentanamide
CID 110787032
1-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2,3-dimethylguanidine
CID 75493790
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-sulfanylacetamide
CID 115167217
2-amino-N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-3-methoxypropanamide
CID 120988039
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 49012669
3-amino-N-(3,4-dihydro-2H-chromen-6-ylmethyl)propanamide
CID 82496307
(2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid
CID 172529875
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-[(2-sulfanylacetyl)amino]hexanamide
CID 58608886
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate?
The IUPAC name of sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate (CID 167799892) is sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate.
What is the SMILES notation for sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate?
The canonical SMILES for sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate is O=C([O-])CCC(=O)NCc1ccc(-c2ccc3c(c2)CCO3)cc1.[Na+].
What is the InChIKey of sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate?
The InChIKey is HWXUBUKBPLAKEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19NO4.Na/c21-18(7-8-19(22)23)20-12-13-1-3-14(4-2-13)15-5-6-17-16(11-15)9-10-24-17;/h1-6,11H,7-10,12H2,(H,20,21)(H,22,23);/q;+1/p-1.
What are the key properties of sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate?
sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate has a molecular weight of 347.35 g/mol, XLogP of -1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 167799892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).