N-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-3-methylbutanamide

C12H20N2O2 — CID 103020141

IUPACN-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-3-methylbutanamide
SMILESCOC(C)(C)CC(=O)N(CCC#N)C1CC1
InChIInChI=1S/C12H20N2O2/c1-12(2,16-3)9-11(15)14(8-4-7-13)10-5-6-10/h10H,4-6,8-9H2,1-3H3
InChIKeyKCBXTOSJKVUXNF-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.71
Rot. Bonds6

About N-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-3-methylbutanamide

N-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-3-methylbutanamide (PubChem CID 103020141) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-3-methylbutanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-3-methylbutanamide
PubChem CID103020141
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC NameN-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-3-methylbutanamide
SMILESCOC(C)(C)CC(=O)N(CCC#N)C1CC1
InChIInChI=1S/C12H20N2O2/c1-12(2,16-3)9-11(15)14(8-4-7-13)10-5-6-10/h10H,4-6,8-9H2,1-3H3
InChIKeyKCBXTOSJKVUXNF-UHFFFAOYSA-N
XLogP1.71
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-3-methylbutanamide?
The IUPAC name of N-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-3-methylbutanamide (CID 103020141) is N-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-3-methylbutanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-3-methylbutanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-3-methylbutanamide is COC(C)(C)CC(=O)N(CCC#N)C1CC1.
What is the InChIKey of N-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-3-methylbutanamide?
The InChIKey is KCBXTOSJKVUXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-12(2,16-3)9-11(15)14(8-4-7-13)10-5-6-10/h10H,4-6,8-9H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-3-methylbutanamide?
N-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-3-methylbutanamide has a molecular weight of 224.30 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-cyclopropyl-3-methoxy-3-methylbutanamide is sourced from PubChem (CID 103020141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).