2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid

C13H18N2O5 — CID 61196148

IUPAC2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid
SMILESCOCCCNC(=O)Nc1cccc(OCC(=O)O)c1
InChIInChI=1S/C13H18N2O5/c1-19-7-3-6-14-13(18)15-10-4-2-5-11(8-10)20-9-12(16)17/h2,4-5,8H,3,6-7,9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyIWBSKTYKEVODRY-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.31
Rot. Bonds8

About 2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid

2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid (PubChem CID 61196148) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid
PubChem CID61196148
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid
SMILESCOCCCNC(=O)Nc1cccc(OCC(=O)O)c1
InChIInChI=1S/C13H18N2O5/c1-19-7-3-6-14-13(18)15-10-4-2-5-11(8-10)20-9-12(16)17/h2,4-5,8H,3,6-7,9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyIWBSKTYKEVODRY-UHFFFAOYSA-N
XLogP1.31
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.31
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

2-[3-(2-methoxyethylcarbamoylamino)phenoxy]acetic acid
CID 61186992
[3-(3-methoxypropylcarbamoylamino)phenyl] acetate
CID 108865105
2-[3-(pent-4-ynylcarbamoylamino)phenoxy]acetic acid
CID 106222868
2-[3-(5-methoxypentanoylamino)phenoxy]acetic acid
CID 119224688
2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid
CID 65345451
2-[3-(pent-3-ynylcarbamoylamino)phenoxy]acetic acid
CID 116644726
2-[3-[[2-(2-methoxyethylamino)acetyl]amino]phenoxy]acetic acid
CID 79282011
2-[3-(phenylcarbamoylamino)phenoxy]acetic acid
CID 61057845
2-[3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenoxy]acetic acid
CID 61199513
N-[3-(3-phenoxypropylcarbamoylamino)phenyl]acetamide
CID 108883171
2-[3-(butylcarbamoylamino)phenoxy]-N-methylacetamide
CID 47202622
2-[3-(tert-butylcarbamoylamino)phenoxy]acetic acid
CID 61057848

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid?
The IUPAC name of 2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid (CID 61196148) is 2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid is COCCCNC(=O)Nc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid?
The InChIKey is IWBSKTYKEVODRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-19-7-3-6-14-13(18)15-10-4-2-5-11(8-10)20-9-12(16)17/h2,4-5,8H,3,6-7,9H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid?
2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid has a molecular weight of 282.30 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid is sourced from PubChem (CID 61196148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).