2-methylpropyl 2-[3,4-dicyano-N-(cyclopropylmethyl)anilino]butanoate

C20H25N3O2 — CID 67012018

IUPAC2-methylpropyl 2-[3,4-dicyano-N-(cyclopropylmethyl)anilino]butanoate
SMILESCCC(C(=O)OCC(C)C)N(CC1CC1)c1ccc(C#N)c(C#N)c1
InChIInChI=1S/C20H25N3O2/c1-4-19(20(24)25-13-14(2)3)23(12-15-5-6-15)18-8-7-16(10-21)17(9-18)11-22/h7-9,14-15,19H,4-6,12-13H2,1-3H3
InChIKeyQYAGVFFBFRCEQU-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.62
Rot. Bonds8

About 2-methylpropyl 2-[3,4-dicyano-N-(cyclopropylmethyl)anilino]butanoate

2-methylpropyl 2-[3,4-dicyano-N-(cyclopropylmethyl)anilino]butanoate (PubChem CID 67012018) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-methylpropyl 2-[3,4-dicyano-N-(cyclopropylmethyl)anilino]butanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[3,4-dicyano-N-(cyclopropylmethyl)anilino]butanoate
PubChem CID67012018
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name2-methylpropyl 2-[3,4-dicyano-N-(cyclopropylmethyl)anilino]butanoate
SMILESCCC(C(=O)OCC(C)C)N(CC1CC1)c1ccc(C#N)c(C#N)c1
InChIInChI=1S/C20H25N3O2/c1-4-19(20(24)25-13-14(2)3)23(12-15-5-6-15)18-8-7-16(10-21)17(9-18)11-22/h7-9,14-15,19H,4-6,12-13H2,1-3H3
InChIKeyQYAGVFFBFRCEQU-UHFFFAOYSA-N
XLogP3.62
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[3,4-dicyano-N-(cyclopropylmethyl)anilino]butanoate?
The IUPAC name of 2-methylpropyl 2-[3,4-dicyano-N-(cyclopropylmethyl)anilino]butanoate (CID 67012018) is 2-methylpropyl 2-[3,4-dicyano-N-(cyclopropylmethyl)anilino]butanoate.
What is the SMILES notation for 2-methylpropyl 2-[3,4-dicyano-N-(cyclopropylmethyl)anilino]butanoate?
The canonical SMILES for 2-methylpropyl 2-[3,4-dicyano-N-(cyclopropylmethyl)anilino]butanoate is CCC(C(=O)OCC(C)C)N(CC1CC1)c1ccc(C#N)c(C#N)c1.
What is the InChIKey of 2-methylpropyl 2-[3,4-dicyano-N-(cyclopropylmethyl)anilino]butanoate?
The InChIKey is QYAGVFFBFRCEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-4-19(20(24)25-13-14(2)3)23(12-15-5-6-15)18-8-7-16(10-21)17(9-18)11-22/h7-9,14-15,19H,4-6,12-13H2,1-3H3.
What are the key properties of 2-methylpropyl 2-[3,4-dicyano-N-(cyclopropylmethyl)anilino]butanoate?
2-methylpropyl 2-[3,4-dicyano-N-(cyclopropylmethyl)anilino]butanoate has a molecular weight of 339.44 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[3,4-dicyano-N-(cyclopropylmethyl)anilino]butanoate is sourced from PubChem (CID 67012018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).