2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate

C17H21ClN2O2 — CID 67011126

IUPAC2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate
SMILESCC(C)COC(=O)CN(CC1CC1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H21ClN2O2/c1-12(2)11-22-17(21)10-20(9-13-3-4-13)15-6-5-14(8-19)16(18)7-15/h5-7,12-13H,3-4,9-11H2,1-2H3
InChIKeyWCWYSEYUSDSWMI-UHFFFAOYSA-N
MW320.82 g/mol
LogP3.63
Rot. Bonds7

About 2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate

2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate (PubChem CID 67011126) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate
PubChem CID67011126
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate
SMILESCC(C)COC(=O)CN(CC1CC1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H21ClN2O2/c1-12(2)11-22-17(21)10-20(9-13-3-4-13)15-6-5-14(8-19)16(18)7-15/h5-7,12-13H,3-4,9-11H2,1-2H3
InChIKeyWCWYSEYUSDSWMI-UHFFFAOYSA-N
XLogP3.63
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate?
The IUPAC name of 2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate (CID 67011126) is 2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate.
What is the SMILES notation for 2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate?
The canonical SMILES for 2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate is CC(C)COC(=O)CN(CC1CC1)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate?
The InChIKey is WCWYSEYUSDSWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-12(2)11-22-17(21)10-20(9-13-3-4-13)15-6-5-14(8-19)16(18)7-15/h5-7,12-13H,3-4,9-11H2,1-2H3.
What are the key properties of 2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate?
2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate has a molecular weight of 320.82 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[3-chloro-4-cyano-N-(cyclopropylmethyl)anilino]acetate is sourced from PubChem (CID 67011126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).