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

C13H18N2O4 — CID 65345451

IUPAC2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid
SMILESCOCCCNC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C13H18N2O4/c1-19-7-3-6-14-13(18)15-11-5-2-4-10(8-11)9-12(16)17/h2,4-5,8H,3,6-7,9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyHGFBADNAUWTKME-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.47
Rot. Bonds7

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

2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid (PubChem CID 65345451) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid
PubChem CID65345451
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid
SMILESCOCCCNC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C13H18N2O4/c1-19-7-3-6-14-13(18)15-11-5-2-4-10(8-11)9-12(16)17/h2,4-5,8H,3,6-7,9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyHGFBADNAUWTKME-UHFFFAOYSA-N
XLogP1.47
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid
CID 65345815
2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid
CID 61196148
[3-(3-methoxypropylcarbamoylamino)phenyl] acetate
CID 108865105
1-(4-methoxybutyl)-3-[3-(methylsulfonylmethyl)phenyl]urea
CID 60603415
1-(3-methoxypropyl)-3-(3-methylsulfonylphenyl)urea
CID 47201415
N-ethyl-3-(3-methoxypropylcarbamoylamino)benzamide
CID 47200679
2-[3-(methoxycarbonylamino)phenyl]acetic acid
CID 21387794
2-[3-[2-(methylsulfamoyl)ethylcarbamoylamino]phenyl]acetic acid
CID 106340736
2-[3-(methylcarbamoylamino)phenyl]acetic acid;hydrochloride
CID 70623172
4-(3-methoxypropylcarbamoylamino)-N-phenylbenzamide
CID 52793055
2-[3-(cyclobutylmethylcarbamoylamino)phenyl]acetic acid
CID 65345766
4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 61407882

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid?
The IUPAC name of 2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid (CID 65345451) is 2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid is COCCCNC(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid?
The InChIKey is HGFBADNAUWTKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-19-7-3-6-14-13(18)15-11-5-2-4-10(8-11)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)phenyl]acetic acid?
2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid has a molecular weight of 266.30 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid is sourced from PubChem (CID 65345451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).