N-(4-hydroxycyclohexyl)-N-methyl-2-methylidenebut-3-enamide

C12H19NO2 — CID 123868751

IUPACN-(4-hydroxycyclohexyl)-N-methyl-2-methylidenebut-3-enamide
SMILESC=CC(=C)C(=O)N(C)C1CCC(O)CC1
InChIInChI=1S/C12H19NO2/c1-4-9(2)12(15)13(3)10-5-7-11(14)8-6-10/h4,10-11,14H,1-2,5-8H2,3H3
InChIKeyNQCQMQDFWRWFKK-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.49
Rot. Bonds3

About N-(4-hydroxycyclohexyl)-N-methyl-2-methylidenebut-3-enamide

N-(4-hydroxycyclohexyl)-N-methyl-2-methylidenebut-3-enamide (PubChem CID 123868751) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is N-(4-hydroxycyclohexyl)-N-methyl-2-methylidenebut-3-enamide.

Molecular Properties

Compound NameN-(4-hydroxycyclohexyl)-N-methyl-2-methylidenebut-3-enamide
PubChem CID123868751
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC NameN-(4-hydroxycyclohexyl)-N-methyl-2-methylidenebut-3-enamide
SMILESC=CC(=C)C(=O)N(C)C1CCC(O)CC1
InChIInChI=1S/C12H19NO2/c1-4-9(2)12(15)13(3)10-5-7-11(14)8-6-10/h4,10-11,14H,1-2,5-8H2,3H3
InChIKeyNQCQMQDFWRWFKK-UHFFFAOYSA-N
XLogP1.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxycyclohexyl)-N-methyl-2-methylidenebut-3-enamide?
The IUPAC name of N-(4-hydroxycyclohexyl)-N-methyl-2-methylidenebut-3-enamide (CID 123868751) is N-(4-hydroxycyclohexyl)-N-methyl-2-methylidenebut-3-enamide.
What is the SMILES notation for N-(4-hydroxycyclohexyl)-N-methyl-2-methylidenebut-3-enamide?
The canonical SMILES for N-(4-hydroxycyclohexyl)-N-methyl-2-methylidenebut-3-enamide is C=CC(=C)C(=O)N(C)C1CCC(O)CC1.
What is the InChIKey of N-(4-hydroxycyclohexyl)-N-methyl-2-methylidenebut-3-enamide?
The InChIKey is NQCQMQDFWRWFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-9(2)12(15)13(3)10-5-7-11(14)8-6-10/h4,10-11,14H,1-2,5-8H2,3H3.
What are the key properties of N-(4-hydroxycyclohexyl)-N-methyl-2-methylidenebut-3-enamide?
N-(4-hydroxycyclohexyl)-N-methyl-2-methylidenebut-3-enamide has a molecular weight of 209.29 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxycyclohexyl)-N-methyl-2-methylidenebut-3-enamide is sourced from PubChem (CID 123868751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).