4-[4-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]phenoxy]butanoic acid

C21H23N3O5 — CID 119247012

IUPAC4-[4-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]phenoxy]butanoic acid
SMILESCn1c(=O)n(CC(=O)NCc2ccc(OCCCC(=O)O)cc2)c2ccccc21
InChIInChI=1S/C21H23N3O5/c1-23-17-5-2-3-6-18(17)24(21(23)28)14-19(25)22-13-15-8-10-16(11-9-15)29-12-4-7-20(26)27/h2-3,5-6,8-11H,4,7,12-14H2,1H3,(H,22,25)(H,26,27)
InChIKeyLWXHDAAYWOFWHH-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.90
Rot. Bonds9

About 4-[4-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]phenoxy]butanoic acid

4-[4-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]phenoxy]butanoic acid (PubChem CID 119247012) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-[4-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]phenoxy]butanoic acid
PubChem CID119247012
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name4-[4-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]phenoxy]butanoic acid
SMILESCn1c(=O)n(CC(=O)NCc2ccc(OCCCC(=O)O)cc2)c2ccccc21
InChIInChI=1S/C21H23N3O5/c1-23-17-5-2-3-6-18(17)24(21(23)28)14-19(25)22-13-15-8-10-16(11-9-15)29-12-4-7-20(26)27/h2-3,5-6,8-11H,4,7,12-14H2,1H3,(H,22,25)(H,26,27)
InChIKeyLWXHDAAYWOFWHH-UHFFFAOYSA-N
XLogP1.90
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-2-oxobenzimidazol-1-yl)-N-(3-phenoxypropyl)acetamide
CID 18142814
N-[2-(3-methyl-2-oxobenzimidazol-1-yl)ethyl]-4-phenoxybutanamide
CID 110396282
N-[(4-methoxyphenyl)methyl]-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502426
N-benzyl-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502382
2-(3-methyl-2-oxobenzimidazol-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 17495918
4-[4-[[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247191
N-[(4-fluoro-3-methylphenyl)methyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 17497629
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 24647639
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid
CID 20990989
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
3-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]benzamide
CID 32637431

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]phenoxy]butanoic acid (CID 119247012) is 4-[4-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]phenoxy]butanoic acid is Cn1c(=O)n(CC(=O)NCc2ccc(OCCCC(=O)O)cc2)c2ccccc21.
What is the InChIKey of 4-[4-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]phenoxy]butanoic acid?
The InChIKey is LWXHDAAYWOFWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-23-17-5-2-3-6-18(17)24(21(23)28)14-19(25)22-13-15-8-10-16(11-9-15)29-12-4-7-20(26)27/h2-3,5-6,8-11H,4,7,12-14H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 4-[4-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]phenoxy]butanoic acid?
4-[4-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]phenoxy]butanoic acid has a molecular weight of 397.43 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).