2-[(5-chloro-2-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid

C13H14ClN3O4 — CID 79272026

IUPAC2-[(5-chloro-2-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H14ClN3O4/c1-21-5-4-17(8-12(18)19)13(20)16-11-6-10(14)3-2-9(11)7-15/h2-3,6H,4-5,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyOMTHGDZJMNFWAK-UHFFFAOYSA-N
MW311.73 g/mol
LogP1.78
Rot. Bonds6

About 2-[(5-chloro-2-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid

2-[(5-chloro-2-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid (PubChem CID 79272026) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 2-[(5-chloro-2-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
PubChem CID79272026
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name2-[(5-chloro-2-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)C(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C13H14ClN3O4/c1-21-5-4-17(8-12(18)19)13(20)16-11-6-10(14)3-2-9(11)7-15/h2-3,6H,4-5,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyOMTHGDZJMNFWAK-UHFFFAOYSA-N
XLogP1.78
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
CID 61447781
3-(5-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-(2-methoxyethyl)urea
CID 111431211
2-[(4-fluoro-3-methylphenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
CID 79271553
2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
CID 107576404
3-(5-chloro-2-methylphenyl)-1-(2-methoxyethyl)-1-methylurea
CID 47324738
2-[(4-carbamoylphenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
CID 79271811
2-(5-chloro-2-cyanoanilino)acetic acid
CID 63081728
5-(5-chloro-2-cyanoanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 60708253
2-[[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-propylamino]-N-(2-methoxyphenyl)acetamide
CID 9168823
N-(5-chloro-2-cyanophenyl)-4-methylbenzamide
CID 60628684
2-chloro-N-(5-chloro-2-cyanophenyl)furan-3-carboxamide
CID 106684843
2-[2-methoxyethyl(thiophen-3-ylcarbamoyl)amino]acetic acid
CID 79282464

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[(5-chloro-2-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid (CID 79272026) is 2-[(5-chloro-2-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-chloro-2-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-chloro-2-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)C(=O)Nc1cc(Cl)ccc1C#N.
What is the InChIKey of 2-[(5-chloro-2-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid?
The InChIKey is OMTHGDZJMNFWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-21-5-4-17(8-12(18)19)13(20)16-11-6-10(14)3-2-9(11)7-15/h2-3,6H,4-5,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(5-chloro-2-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid?
2-[(5-chloro-2-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid has a molecular weight of 311.73 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 79272026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).