2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid

C11H14ClN3O3 — CID 61403139

IUPAC2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid
SMILESNCCNC(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C11H14ClN3O3/c12-8-2-1-3-9(6-8)15(7-10(16)17)11(18)14-5-4-13/h1-3,6H,4-5,7,13H2,(H,14,18)(H,16,17)
InChIKeyKSESAWFNYCNJLE-UHFFFAOYSA-N
MW271.70 g/mol
LogP0.90
Rot. Bonds5

About 2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid

2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid (PubChem CID 61403139) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid
PubChem CID61403139
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid
SMILESNCCNC(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C11H14ClN3O3/c12-8-2-1-3-9(6-8)15(7-10(16)17)11(18)14-5-4-13/h1-3,6H,4-5,7,13H2,(H,14,18)(H,16,17)
InChIKeyKSESAWFNYCNJLE-UHFFFAOYSA-N
XLogP0.90
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid
CID 61193527
2-[3-chloro-N-(2-prop-2-enylsulfanylethylcarbamoyl)anilino]acetic acid
CID 106430803
2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid
CID 104763947
2-[3-chloro-N-(3-methylbutan-2-ylcarbamoyl)anilino]acetic acid
CID 61186137
2-(3-chloro-N-(2-phenylacetyl)anilino)acetic acid
CID 28765730
2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid
CID 61465880
2-[3-chloro-N-(3-methylpentan-2-ylcarbamoyl)anilino]acetic acid
CID 61465565
2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
CID 54897844
2-(3-chloro-N-(6-chloropyridine-2-carbonyl)anilino)acetic acid
CID 62239396
2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
CID 61159946
2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
CID 79202960

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid?
The IUPAC name of 2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid (CID 61403139) is 2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid.
What is the SMILES notation for 2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid?
The canonical SMILES for 2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid is NCCNC(=O)N(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid?
The InChIKey is KSESAWFNYCNJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c12-8-2-1-3-9(6-8)15(7-10(16)17)11(18)14-5-4-13/h1-3,6H,4-5,7,13H2,(H,14,18)(H,16,17).
What are the key properties of 2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid?
2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid has a molecular weight of 271.70 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid is sourced from PubChem (CID 61403139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).