2-[2-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]phenyl]acetic acid

C14H18N2O4 — CID 81318110

IUPAC2-[2-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]phenyl]acetic acid
SMILESCC(=O)N(C)CC(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C14H18N2O4/c1-10(17)16(2)9-13(18)15-8-12-6-4-3-5-11(12)7-14(19)20/h3-6H,7-9H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyHUQHFFGSIBHDQR-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.41
Rot. Bonds6

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

2-[2-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]phenyl]acetic acid (PubChem CID 81318110) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[2-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]phenyl]acetic acid
PubChem CID81318110
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[2-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]phenyl]acetic acid
SMILESCC(=O)N(C)CC(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C14H18N2O4/c1-10(17)16(2)9-13(18)15-8-12-6-4-3-5-11(12)7-14(19)20/h3-6H,7-9H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyHUQHFFGSIBHDQR-UHFFFAOYSA-N
XLogP0.41
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[acetyl(methyl)amino]-N-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 47043225
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CID 81317762
2-[2-[[[2-hydroxypropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
CID 81318509
2-[2-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]phenyl]acetic acid
CID 115949291
2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid
CID 81317700
2-iodo-N-[2-[(2-iodophenyl)methylamino]-2-oxoethyl]-N-methylbenzamide
CID 11318600
5-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]furan-2-carboxylic acid
CID 79021920
N-[(2-bromophenyl)methyl]-2-(dimethylamino)acetamide
CID 110479783
2-(N-acetylanilino)-N-[(2-chlorophenyl)methyl]acetamide
CID 113167096
2-[acetyl-[2-(dimethylamino)ethyl]amino]-N-[(2-methylphenyl)methyl]acetamide
CID 113160407
2-[acetyl(benzyl)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 113161182
3-[[2-[acetyl(methyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 43171871

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]phenyl]acetic acid (CID 81318110) is 2-[2-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]phenyl]acetic acid is CC(=O)N(C)CC(=O)NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]phenyl]acetic acid?
The InChIKey is HUQHFFGSIBHDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(17)16(2)9-13(18)15-8-12-6-4-3-5-11(12)7-14(19)20/h3-6H,7-9H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 2-[2-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]phenyl]acetic acid?
2-[2-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]phenyl]acetic acid has a molecular weight of 278.31 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 81318110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).