(2E)-2-[[ethenyl(methyl)amino]methylidene]-3-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]but-3-enamide

C21H36N2O — CID 143239263

IUPAC(2E)-2-[[ethenyl(methyl)amino]methylidene]-3-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]but-3-enamide
SMILESC=CN(C)/C=C(\C(=C)C)C(=O)NC1CCCCC1C(C)CC(C)C
InChIInChI=1S/C21H36N2O/c1-8-23(7)14-19(16(4)5)21(24)22-20-12-10-9-11-18(20)17(6)13-15(2)3/h8,14-15,17-18,20H,1,4,9-13H2,2-3,5-7H3,(H,22,24)/b19-14+
InChIKeyAIUHJAKBPYRDDC-XMHGGMMESA-N
MW332.53 g/mol
LogP4.88
Rot. Bonds8

About (2E)-2-[[ethenyl(methyl)amino]methylidene]-3-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]but-3-enamide

(2E)-2-[[ethenyl(methyl)amino]methylidene]-3-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]but-3-enamide (PubChem CID 143239263) has the molecular formula C21H36N2O and a molecular weight of 332.53 g/mol. Its IUPAC name is (2E)-2-[[ethenyl(methyl)amino]methylidene]-3-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]but-3-enamide.

Molecular Properties

Compound Name(2E)-2-[[ethenyl(methyl)amino]methylidene]-3-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]but-3-enamide
PubChem CID143239263
Molecular FormulaC21H36N2O
Molecular Weight332.53 g/mol
Exact Mass332.28
IUPAC Name(2E)-2-[[ethenyl(methyl)amino]methylidene]-3-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]but-3-enamide
SMILESC=CN(C)/C=C(\C(=C)C)C(=O)NC1CCCCC1C(C)CC(C)C
InChIInChI=1S/C21H36N2O/c1-8-23(7)14-19(16(4)5)21(24)22-20-12-10-9-11-18(20)17(6)13-15(2)3/h8,14-15,17-18,20H,1,4,9-13H2,2-3,5-7H3,(H,22,24)/b19-14+
InChIKeyAIUHJAKBPYRDDC-XMHGGMMESA-N
XLogP4.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.88
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 (2E)-2-[[ethenyl(methyl)amino]methylidene]-3-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]but-3-enamide?
The IUPAC name of (2E)-2-[[ethenyl(methyl)amino]methylidene]-3-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]but-3-enamide (CID 143239263) is (2E)-2-[[ethenyl(methyl)amino]methylidene]-3-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]but-3-enamide.
What is the SMILES notation for (2E)-2-[[ethenyl(methyl)amino]methylidene]-3-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]but-3-enamide?
The canonical SMILES for (2E)-2-[[ethenyl(methyl)amino]methylidene]-3-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]but-3-enamide is C=CN(C)/C=C(\C(=C)C)C(=O)NC1CCCCC1C(C)CC(C)C.
What is the InChIKey of (2E)-2-[[ethenyl(methyl)amino]methylidene]-3-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]but-3-enamide?
The InChIKey is AIUHJAKBPYRDDC-XMHGGMMESA-N. The full InChI is InChI=1S/C21H36N2O/c1-8-23(7)14-19(16(4)5)21(24)22-20-12-10-9-11-18(20)17(6)13-15(2)3/h8,14-15,17-18,20H,1,4,9-13H2,2-3,5-7H3,(H,22,24)/b19-14+.
What are the key properties of (2E)-2-[[ethenyl(methyl)amino]methylidene]-3-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]but-3-enamide?
(2E)-2-[[ethenyl(methyl)amino]methylidene]-3-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]but-3-enamide has a molecular weight of 332.53 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[ethenyl(methyl)amino]methylidene]-3-methyl-N-[2-(4-methylpentan-2-yl)cyclohexyl]but-3-enamide is sourced from PubChem (CID 143239263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).