4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid

C20H22N2O5 — CID 120527440

IUPAC4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid
SMILESCNC(=O)c1cccc(C(=O)NCc2ccc(OCCCC(=O)O)cc2)c1
InChIInChI=1S/C20H22N2O5/c1-21-19(25)15-4-2-5-16(12-15)20(26)22-13-14-7-9-17(10-8-14)27-11-3-6-18(23)24/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeyNQGGBGCZTWPPNQ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.22
Rot. Bonds9

About 4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid

4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid (PubChem CID 120527440) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid
PubChem CID120527440
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid
SMILESCNC(=O)c1cccc(C(=O)NCc2ccc(OCCCC(=O)O)cc2)c1
InChIInChI=1S/C20H22N2O5/c1-21-19(25)15-4-2-5-16(12-15)20(26)22-13-14-7-9-17(10-8-14)27-11-3-6-18(23)24/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeyNQGGBGCZTWPPNQ-UHFFFAOYSA-N
XLogP2.22
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid with MolForge

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Related Compounds

4-[4-[[(3-acetamido-4-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247084
4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119246992
4-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247315
4-[4-[(2-ethylbutanoylamino)methyl]phenoxy]butanoic acid
CID 119247314
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247051
4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid
CID 119247435
4-[4-[[(4-methoxy-2-methylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247006
3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide
CID 157266807
4-[4-[[(2-ethoxy-3-fluorobenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247043
4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247331

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid (CID 120527440) is 4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid is CNC(=O)c1cccc(C(=O)NCc2ccc(OCCCC(=O)O)cc2)c1.
What is the InChIKey of 4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid?
The InChIKey is NQGGBGCZTWPPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-21-19(25)15-4-2-5-16(12-15)20(26)22-13-14-7-9-17(10-8-14)27-11-3-6-18(23)24/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,21,25)(H,22,26)(H,23,24).
What are the key properties of 4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid?
4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid has a molecular weight of 370.41 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 120527440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).