2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid

C13H19N3O4 — CID 79463447

IUPAC2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid
SMILESCNCc1cccc(NC(=O)NCCOCC(=O)O)c1
InChIInChI=1S/C13H19N3O4/c1-14-8-10-3-2-4-11(7-10)16-13(19)15-5-6-20-9-12(17)18/h2-4,7,14H,5-6,8-9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyHYMFMCSMCFWCMV-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.63
Rot. Bonds8

About 2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid

2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid (PubChem CID 79463447) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid
PubChem CID79463447
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid
SMILESCNCc1cccc(NC(=O)NCCOCC(=O)O)c1
InChIInChI=1S/C13H19N3O4/c1-14-8-10-3-2-4-11(7-10)16-13(19)15-5-6-20-9-12(17)18/h2-4,7,14H,5-6,8-9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyHYMFMCSMCFWCMV-UHFFFAOYSA-N
XLogP0.63
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 61407882
2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 80540752
2-hydroxy-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 107838735
2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463852
3-methyl-2-[[[3-(methylaminomethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65223578
3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469487
2-[2-[(4-carbamoylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463712
2-[2-[(4-iodophenyl)carbamoylamino]ethoxy]acetic acid
CID 79463530
2-ethoxy-N-[3-(methylaminomethyl)phenyl]acetamide;hydrochloride
CID 119441041
1-phenyl-3-(2-phenylmethoxyethyl)urea
CID 56923115
2-[2-[(3-bromo-4-iodophenyl)carbamoylamino]ethoxy]acetic acid
CID 114262271
2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid
CID 65345451

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid (CID 79463447) is 2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid is CNCc1cccc(NC(=O)NCCOCC(=O)O)c1.
What is the InChIKey of 2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid?
The InChIKey is HYMFMCSMCFWCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-14-8-10-3-2-4-11(7-10)16-13(19)15-5-6-20-9-12(17)18/h2-4,7,14H,5-6,8-9H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid?
2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid has a molecular weight of 281.31 g/mol, XLogP of 0.63, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid is sourced from PubChem (CID 79463447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).