2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid

C13H18N2O4 — CID 63745885

IUPAC2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid
SMILESCNCCCC(=O)Nc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C13H18N2O4/c1-14-8-2-3-12(16)15-10-4-6-11(7-5-10)19-9-13(17)18/h4-7,14H,2-3,8-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyBKUCABWIPHGRJW-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.09
Rot. Bonds8

About 2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid

2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid (PubChem CID 63745885) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid
PubChem CID63745885
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid
SMILESCNCCCC(=O)Nc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C13H18N2O4/c1-14-8-2-3-12(16)15-10-4-6-11(7-5-10)19-9-13(17)18/h4-7,14H,2-3,8-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyBKUCABWIPHGRJW-UHFFFAOYSA-N
XLogP1.09
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119670696
methyl N-[4-[4-(methylamino)butanoylamino]phenyl]carbamate
CID 60841899
2-[4-(3-ethoxypropanoylamino)phenoxy]acetic acid
CID 55242073
4-(methylamino)-N-phenylbutanamide;hydrochloride
CID 75493451
4-(methylamino)-N-(4-methylphenyl)butanamide
CID 60842217
2-[4-[[2-(ethylamino)acetyl]amino]phenoxy]acetic acid
CID 63745882
N-(4-acetylphenyl)-4-(methylamino)butanamide
CID 61258439
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
2-[4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]phenoxy]acetic acid
CID 115949264
3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid
CID 104503002
N-[4-(2-amino-2-oxoethoxy)phenyl]-4-(propan-2-ylamino)butanamide
CID 60849921
2-[4-[[2-(4-iodophenoxy)acetyl]amino]phenoxy]acetic acid
CID 1288987

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid (CID 63745885) is 2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid is CNCCCC(=O)Nc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid?
The InChIKey is BKUCABWIPHGRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-14-8-2-3-12(16)15-10-4-6-11(7-5-10)19-9-13(17)18/h4-7,14H,2-3,8-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid?
2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid has a molecular weight of 266.30 g/mol, XLogP of 1.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid is sourced from PubChem (CID 63745885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).