N-[[(3Z)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]methyl]acetamide

C12H20N2O2 — CID 143168929

IUPACN-[[(3Z)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]methyl]acetamide
SMILESCC(=O)NCC1CCC(=O)/C(=C\N(C)C)C1
InChIInChI=1S/C12H20N2O2/c1-9(15)13-7-10-4-5-12(16)11(6-10)8-14(2)3/h8,10H,4-7H2,1-3H3,(H,13,15)/b11-8-
InChIKeyFZKZFMRBTYHZTM-FLIBITNWSA-N
MW224.30 g/mol
LogP0.94
Rot. Bonds3

About N-[[(3Z)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]methyl]acetamide

N-[[(3Z)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]methyl]acetamide (PubChem CID 143168929) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is N-[[(3Z)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3Z)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]methyl]acetamide
PubChem CID143168929
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC NameN-[[(3Z)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]methyl]acetamide
SMILESCC(=O)NCC1CCC(=O)/C(=C\N(C)C)C1
InChIInChI=1S/C12H20N2O2/c1-9(15)13-7-10-4-5-12(16)11(6-10)8-14(2)3/h8,10H,4-7H2,1-3H3,(H,13,15)/b11-8-
InChIKeyFZKZFMRBTYHZTM-FLIBITNWSA-N
XLogP0.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3Z)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]methyl]acetamide?
The IUPAC name of N-[[(3Z)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]methyl]acetamide (CID 143168929) is N-[[(3Z)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]methyl]acetamide.
What is the SMILES notation for N-[[(3Z)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]methyl]acetamide?
The canonical SMILES for N-[[(3Z)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]methyl]acetamide is CC(=O)NCC1CCC(=O)/C(=C\N(C)C)C1.
What is the InChIKey of N-[[(3Z)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]methyl]acetamide?
The InChIKey is FZKZFMRBTYHZTM-FLIBITNWSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9(15)13-7-10-4-5-12(16)11(6-10)8-14(2)3/h8,10H,4-7H2,1-3H3,(H,13,15)/b11-8-.
What are the key properties of N-[[(3Z)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]methyl]acetamide?
N-[[(3Z)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]methyl]acetamide has a molecular weight of 224.30 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3Z)-3-(dimethylaminomethylidene)-4-oxocyclohexyl]methyl]acetamide is sourced from PubChem (CID 143168929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).