ethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate

C17H26ClNO2 — CID 63526029

IUPACethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate
SMILESCCOC(=O)C(CC)(CC(C)CC)Nc1cccc(Cl)c1
InChIInChI=1S/C17H26ClNO2/c1-5-13(4)12-17(6-2,16(20)21-7-3)19-15-10-8-9-14(18)11-15/h8-11,13,19H,5-7,12H2,1-4H3
InChIKeyHKMFZYKPMBNVGS-UHFFFAOYSA-N
MW311.85 g/mol
LogP4.90
Rot. Bonds8

About ethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate

ethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate (PubChem CID 63526029) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is ethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate
PubChem CID63526029
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Nameethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate
SMILESCCOC(=O)C(CC)(CC(C)CC)Nc1cccc(Cl)c1
InChIInChI=1S/C17H26ClNO2/c1-5-13(4)12-17(6-2,16(20)21-7-3)19-15-10-8-9-14(18)11-15/h8-11,13,19H,5-7,12H2,1-4H3
InChIKeyHKMFZYKPMBNVGS-UHFFFAOYSA-N
XLogP4.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-anilino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868091
methyl 2-(3-chloroanilino)-2-methylbutanoate
CID 60990615
ethyl 2-(3-chloroanilino)-3-methylbutanoate
CID 61317893
2-(3-chloroanilino)-2,4-dimethylpentanamide
CID 54892158
ethyl 2-anilino-2-(3-chlorophenyl)propanoate
CID 60992307
2-(3-chloroanilino)-4,4-dimethoxy-2-methylbutanamide
CID 66180621
ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2802328
ethyl 2-(cyclopropylamino)-2-ethyl-4-methylhexanoate
CID 60796428
ethyl 2-(3-chlorophenyl)-2,3-dimethylbutanoate
CID 117047944
ethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate
CID 60788391
ethyl 2-[(3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537666
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate?
The IUPAC name of ethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate (CID 63526029) is ethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate.
What is the SMILES notation for ethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate?
The canonical SMILES for ethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate is CCOC(=O)C(CC)(CC(C)CC)Nc1cccc(Cl)c1.
What is the InChIKey of ethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate?
The InChIKey is HKMFZYKPMBNVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-5-13(4)12-17(6-2,16(20)21-7-3)19-15-10-8-9-14(18)11-15/h8-11,13,19H,5-7,12H2,1-4H3.
What are the key properties of ethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate?
ethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate has a molecular weight of 311.85 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloroanilino)-2-ethyl-4-methylhexanoate is sourced from PubChem (CID 63526029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).