N-ethyl-2-methyl-N-[[4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]cyclohexyl]methyl]prop-2-enamide

C20H34N2O2 — CID 146304565

IUPACN-ethyl-2-methyl-N-[[4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]cyclohexyl]methyl]prop-2-enamide
SMILESC=C(C)C(=O)C(CC1CCC(CN(CC)C(=O)C(=C)C)CC1)NC
InChIInChI=1S/C20H34N2O2/c1-7-22(20(24)15(4)5)13-17-10-8-16(9-11-17)12-18(21-6)19(23)14(2)3/h16-18,21H,2,4,7-13H2,1,3,5-6H3
InChIKeyKQCJVVJGPJDWDS-UHFFFAOYSA-N
MW334.50 g/mol
LogP3.34
Rot. Bonds9

About N-ethyl-2-methyl-N-[[4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]cyclohexyl]methyl]prop-2-enamide

N-ethyl-2-methyl-N-[[4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]cyclohexyl]methyl]prop-2-enamide (PubChem CID 146304565) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is N-ethyl-2-methyl-N-[[4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]cyclohexyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-ethyl-2-methyl-N-[[4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]cyclohexyl]methyl]prop-2-enamide
PubChem CID146304565
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC NameN-ethyl-2-methyl-N-[[4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]cyclohexyl]methyl]prop-2-enamide
SMILESC=C(C)C(=O)C(CC1CCC(CN(CC)C(=O)C(=C)C)CC1)NC
InChIInChI=1S/C20H34N2O2/c1-7-22(20(24)15(4)5)13-17-10-8-16(9-11-17)12-18(21-6)19(23)14(2)3/h16-18,21H,2,4,7-13H2,1,3,5-6H3
InChIKeyKQCJVVJGPJDWDS-UHFFFAOYSA-N
XLogP3.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.34
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-ethyl-2-methyl-N-[[4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]cyclohexyl]methyl]prop-2-enamide?
The IUPAC name of N-ethyl-2-methyl-N-[[4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]cyclohexyl]methyl]prop-2-enamide (CID 146304565) is N-ethyl-2-methyl-N-[[4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]cyclohexyl]methyl]prop-2-enamide.
What is the SMILES notation for N-ethyl-2-methyl-N-[[4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]cyclohexyl]methyl]prop-2-enamide?
The canonical SMILES for N-ethyl-2-methyl-N-[[4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]cyclohexyl]methyl]prop-2-enamide is C=C(C)C(=O)C(CC1CCC(CN(CC)C(=O)C(=C)C)CC1)NC.
What is the InChIKey of N-ethyl-2-methyl-N-[[4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]cyclohexyl]methyl]prop-2-enamide?
The InChIKey is KQCJVVJGPJDWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-7-22(20(24)15(4)5)13-17-10-8-16(9-11-17)12-18(21-6)19(23)14(2)3/h16-18,21H,2,4,7-13H2,1,3,5-6H3.
What are the key properties of N-ethyl-2-methyl-N-[[4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]cyclohexyl]methyl]prop-2-enamide?
N-ethyl-2-methyl-N-[[4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]cyclohexyl]methyl]prop-2-enamide has a molecular weight of 334.50 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-N-[[4-[4-methyl-2-(methylamino)-3-oxopent-4-enyl]cyclohexyl]methyl]prop-2-enamide is sourced from PubChem (CID 146304565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).