4-[(2-phenoxybutanoylamino)methyl]benzoic acid

C18H19NO4 — CID 17171934

IUPAC4-[(2-phenoxybutanoylamino)methyl]benzoic acid
SMILESCCC(Oc1ccccc1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H19NO4/c1-2-16(23-15-6-4-3-5-7-15)17(20)19-12-13-8-10-14(11-9-13)18(21)22/h3-11,16H,2,12H2,1H3,(H,19,20)(H,21,22)
InChIKeyIFZQDPHQURNHPO-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.86
Rot. Bonds7

About 4-[(2-phenoxybutanoylamino)methyl]benzoic acid

4-[(2-phenoxybutanoylamino)methyl]benzoic acid (PubChem CID 17171934) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-[(2-phenoxybutanoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-phenoxybutanoylamino)methyl]benzoic acid
PubChem CID17171934
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name4-[(2-phenoxybutanoylamino)methyl]benzoic acid
SMILESCCC(Oc1ccccc1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H19NO4/c1-2-16(23-15-6-4-3-5-7-15)17(20)19-12-13-8-10-14(11-9-13)18(21)22/h3-11,16H,2,12H2,1H3,(H,19,20)(H,21,22)
InChIKeyIFZQDPHQURNHPO-UHFFFAOYSA-N
XLogP2.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenoxy-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 43911069
N-benzyl-2-(4-chlorophenoxy)butanamide
CID 13232190
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308794
(2S)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308795
(2R)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308793
N-benzyl-2-(3-methoxyphenoxy)butanamide
CID 13206446
(2S)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-phenoxybutanamide
CID 27889691
(2S)-2-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 99132965
2-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53288701
N-benzyl-2-(3-chlorophenoxy)butanamide
CID 13232174
(2R)-2-phenoxy-N-[4-[[(2S)-2-phenoxybutanoyl]amino]butyl]butanamide
CID 7449151
(2R)-N-[(3-chlorophenyl)methyl]-2-phenoxybutanamide
CID 8891222

Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenoxybutanoylamino)methyl]benzoic acid?
The IUPAC name of 4-[(2-phenoxybutanoylamino)methyl]benzoic acid (CID 17171934) is 4-[(2-phenoxybutanoylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-phenoxybutanoylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(2-phenoxybutanoylamino)methyl]benzoic acid is CCC(Oc1ccccc1)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-phenoxybutanoylamino)methyl]benzoic acid?
The InChIKey is IFZQDPHQURNHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-2-16(23-15-6-4-3-5-7-15)17(20)19-12-13-8-10-14(11-9-13)18(21)22/h3-11,16H,2,12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[(2-phenoxybutanoylamino)methyl]benzoic acid?
4-[(2-phenoxybutanoylamino)methyl]benzoic acid has a molecular weight of 313.35 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenoxybutanoylamino)methyl]benzoic acid is sourced from PubChem (CID 17171934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).