2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid

C13H17ClN2O3 — CID 61159946

IUPAC2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
SMILESCNCCCC(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-15-7-3-6-12(17)16(9-13(18)19)11-5-2-4-10(14)8-11/h2,4-5,8,15H,3,6-7,9H2,1H3,(H,18,19)
InChIKeyKVCLHAZMWKDKJD-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.76
Rot. Bonds7

About 2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid

2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid (PubChem CID 61159946) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
PubChem CID61159946
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
SMILESCNCCCC(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-15-7-3-6-12(17)16(9-13(18)19)11-5-2-4-10(14)8-11/h2,4-5,8,15H,3,6-7,9H2,1H3,(H,18,19)
InChIKeyKVCLHAZMWKDKJD-UHFFFAOYSA-N
XLogP1.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
CID 61159949
2-(3-chloro-N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
CID 79202960
2-(3-chloro-N-(2-phenylacetyl)anilino)acetic acid
CID 28765730
2-[3-chloro-N-(3-methylbutan-2-ylcarbamoyl)anilino]acetic acid
CID 61186137
2-[3-chloro-N-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]anilino]acetic acid
CID 61465880
2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid
CID 61403139
2-[3-chloro-N-(3,4,4-trimethylpentanoyl)anilino]acetic acid
CID 63832859
2-(3-chloro-N-[2-(cyclopropylamino)acetyl]anilino)acetic acid
CID 61159944
2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
CID 54897844
2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid
CID 66476459
2-(3-chloro-N-(2-thiophen-2-ylacetyl)anilino)acetic acid
CID 60825769

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid (CID 61159946) is 2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid is CNCCCC(=O)N(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid?
The InChIKey is KVCLHAZMWKDKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-15-7-3-6-12(17)16(9-13(18)19)11-5-2-4-10(14)8-11/h2,4-5,8,15H,3,6-7,9H2,1H3,(H,18,19).
What are the key properties of 2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid?
2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid has a molecular weight of 284.74 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid is sourced from PubChem (CID 61159946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).