methyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate

C13H17ClN2O3 — CID 115352751

IUPACmethyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate
SMILESCCC(Nc1cc(C(=O)NC)ccc1Cl)C(=O)OC
InChIInChI=1S/C13H17ClN2O3/c1-4-10(13(18)19-3)16-11-7-8(12(17)15-2)5-6-9(11)14/h5-7,10,16H,4H2,1-3H3,(H,15,17)
InChIKeyKLZYCRSMODAAEE-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.06
Rot. Bonds5

About methyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate

methyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate (PubChem CID 115352751) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is methyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate
PubChem CID115352751
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Namemethyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate
SMILESCCC(Nc1cc(C(=O)NC)ccc1Cl)C(=O)OC
InChIInChI=1S/C13H17ClN2O3/c1-4-10(13(18)19-3)16-11-7-8(12(17)15-2)5-6-9(11)14/h5-7,10,16H,4H2,1-3H3,(H,15,17)
InChIKeyKLZYCRSMODAAEE-UHFFFAOYSA-N
XLogP2.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-bromo-2-chloroanilino)butanoate
CID 115352382
methyl 2-(4-chloro-3-fluoroanilino)butanoate
CID 115352754
methyl 4-chloro-3-(pentan-3-ylamino)benzoate
CID 43714787
4-chloro-3-(1-cyclopropylethylamino)-N-methylbenzamide
CID 43721027
methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate
CID 43714697
3-[(2-amino-2-methylbutanoyl)amino]-4-chloro-N-methylbenzamide
CID 79796922
N-[2-chloro-5-(methylcarbamoyl)phenyl]-4-ethoxy-3-methoxybenzamide
CID 87004486
methyl 2-(2-bromo-5-chloro-4-methylanilino)butanoate
CID 113445425
methyl 2-(4-chloro-2-methoxy-5-methylanilino)butanoate
CID 113219787
4-amino-N-methyl-3-(3-methylpentan-2-ylamino)benzamide
CID 63357348
methyl 2-(4-bromo-2,3-dichloroanilino)butanoate
CID 107788119
4-chloro-3-[(2,6-dichlorophenyl)methylamino]-N-methylbenzamide
CID 43720994

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate?
The IUPAC name of methyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate (CID 115352751) is methyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate.
What is the SMILES notation for methyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate?
The canonical SMILES for methyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate is CCC(Nc1cc(C(=O)NC)ccc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate?
The InChIKey is KLZYCRSMODAAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-4-10(13(18)19-3)16-11-7-8(12(17)15-2)5-6-9(11)14/h5-7,10,16H,4H2,1-3H3,(H,15,17).
What are the key properties of methyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate?
methyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate has a molecular weight of 284.74 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate is sourced from PubChem (CID 115352751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).