N-(2-cyanoethyl)-3-methoxy-3-methyl-N-propan-2-ylbutanamide

C12H22N2O2 — CID 103020139

IUPACN-(2-cyanoethyl)-3-methoxy-3-methyl-N-propan-2-ylbutanamide
SMILESCOC(C)(C)CC(=O)N(CCC#N)C(C)C
InChIInChI=1S/C12H22N2O2/c1-10(2)14(8-6-7-13)11(15)9-12(3,4)16-5/h10H,6,8-9H2,1-5H3
InChIKeyJMLNZDDDAUDZSQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.95
Rot. Bonds6

About N-(2-cyanoethyl)-3-methoxy-3-methyl-N-propan-2-ylbutanamide

N-(2-cyanoethyl)-3-methoxy-3-methyl-N-propan-2-ylbutanamide (PubChem CID 103020139) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-methoxy-3-methyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-methoxy-3-methyl-N-propan-2-ylbutanamide
PubChem CID103020139
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC NameN-(2-cyanoethyl)-3-methoxy-3-methyl-N-propan-2-ylbutanamide
SMILESCOC(C)(C)CC(=O)N(CCC#N)C(C)C
InChIInChI=1S/C12H22N2O2/c1-10(2)14(8-6-7-13)11(15)9-12(3,4)16-5/h10H,6,8-9H2,1-5H3
InChIKeyJMLNZDDDAUDZSQ-UHFFFAOYSA-N
XLogP1.95
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-methoxy-3-methyl-N-propan-2-ylbutanamide?
The IUPAC name of N-(2-cyanoethyl)-3-methoxy-3-methyl-N-propan-2-ylbutanamide (CID 103020139) is N-(2-cyanoethyl)-3-methoxy-3-methyl-N-propan-2-ylbutanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-methoxy-3-methyl-N-propan-2-ylbutanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-methoxy-3-methyl-N-propan-2-ylbutanamide is COC(C)(C)CC(=O)N(CCC#N)C(C)C.
What is the InChIKey of N-(2-cyanoethyl)-3-methoxy-3-methyl-N-propan-2-ylbutanamide?
The InChIKey is JMLNZDDDAUDZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-10(2)14(8-6-7-13)11(15)9-12(3,4)16-5/h10H,6,8-9H2,1-5H3.
What are the key properties of N-(2-cyanoethyl)-3-methoxy-3-methyl-N-propan-2-ylbutanamide?
N-(2-cyanoethyl)-3-methoxy-3-methyl-N-propan-2-ylbutanamide has a molecular weight of 226.32 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-methoxy-3-methyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 103020139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).