2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid

C13H18N2O3 — CID 81317762

IUPAC2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
SMILESCCN(C)C(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-15(2)13(18)14-9-11-7-5-4-6-10(11)8-12(16)17/h4-7H,3,8-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyXKFILXKHICDFBO-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.48
Rot. Bonds5

About 2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid

2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid (PubChem CID 81317762) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
PubChem CID81317762
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
SMILESCCN(C)C(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-15(2)13(18)14-9-11-7-5-4-6-10(11)8-12(16)17/h4-7H,3,8-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyXKFILXKHICDFBO-UHFFFAOYSA-N
XLogP1.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[[[2-hydroxypropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
CID 81318509
2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
CID 81311145
2-[2-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]phenyl]acetic acid
CID 81318110
3-[(2-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 64694951
3-[ethyl-[(2-ethylphenyl)methylcarbamoyl]amino]propanoic acid
CID 64694336
2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid
CID 61414155
2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid
CID 81318038
2-[2-[[[benzoyl(methyl)carbamoyl]amino]methyl]-6-methylphenyl]acetic acid
CID 54241525
3-[[2-(diethylaminomethyl)phenyl]methyl]-1-[(4-ethylphenyl)methyl]-1-methylurea
CID 52570254
1-ethyl-1-methyl-3-[(2S)-2-phenylpropyl]urea
CID 97028200
2-[ethyl-[(2-methylphenyl)methylcarbamoyl]amino]acetic acid
CID 61205004
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-1-methylurea
CID 115603918

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid (CID 81317762) is 2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid is CCN(C)C(=O)NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid?
The InChIKey is XKFILXKHICDFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-15(2)13(18)14-9-11-7-5-4-6-10(11)8-12(16)17/h4-7H,3,8-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid?
2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid has a molecular weight of 250.30 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 81317762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).