(E)-3-(methylamino)-N-(methylideneamino)-N-(3,3,5,5-tetramethylcyclohexyl)but-2-enamide

C16H29N3O — CID 129191095

IUPAC(E)-3-(methylamino)-N-(methylideneamino)-N-(3,3,5,5-tetramethylcyclohexyl)but-2-enamide
SMILESC=NN(C(=O)/C=C(\C)NC)C1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C16H29N3O/c1-12(17-6)8-14(20)19(18-7)13-9-15(2,3)11-16(4,5)10-13/h8,13,17H,7,9-11H2,1-6H3/b12-8+
InChIKeyMKYURSUPNGYQPX-XYOKQWHBSA-N
MW279.43 g/mol
LogP3.16
Rot. Bonds4

About (E)-3-(methylamino)-N-(methylideneamino)-N-(3,3,5,5-tetramethylcyclohexyl)but-2-enamide

(E)-3-(methylamino)-N-(methylideneamino)-N-(3,3,5,5-tetramethylcyclohexyl)but-2-enamide (PubChem CID 129191095) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is (E)-3-(methylamino)-N-(methylideneamino)-N-(3,3,5,5-tetramethylcyclohexyl)but-2-enamide.

Molecular Properties

Compound Name(E)-3-(methylamino)-N-(methylideneamino)-N-(3,3,5,5-tetramethylcyclohexyl)but-2-enamide
PubChem CID129191095
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name(E)-3-(methylamino)-N-(methylideneamino)-N-(3,3,5,5-tetramethylcyclohexyl)but-2-enamide
SMILESC=NN(C(=O)/C=C(\C)NC)C1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C16H29N3O/c1-12(17-6)8-14(20)19(18-7)13-9-15(2,3)11-16(4,5)10-13/h8,13,17H,7,9-11H2,1-6H3/b12-8+
InChIKeyMKYURSUPNGYQPX-XYOKQWHBSA-N
XLogP3.16
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(methylamino)-N-(methylideneamino)-N-(3,3,5,5-tetramethylcyclohexyl)but-2-enamide?
The IUPAC name of (E)-3-(methylamino)-N-(methylideneamino)-N-(3,3,5,5-tetramethylcyclohexyl)but-2-enamide (CID 129191095) is (E)-3-(methylamino)-N-(methylideneamino)-N-(3,3,5,5-tetramethylcyclohexyl)but-2-enamide.
What is the SMILES notation for (E)-3-(methylamino)-N-(methylideneamino)-N-(3,3,5,5-tetramethylcyclohexyl)but-2-enamide?
The canonical SMILES for (E)-3-(methylamino)-N-(methylideneamino)-N-(3,3,5,5-tetramethylcyclohexyl)but-2-enamide is C=NN(C(=O)/C=C(\C)NC)C1CC(C)(C)CC(C)(C)C1.
What is the InChIKey of (E)-3-(methylamino)-N-(methylideneamino)-N-(3,3,5,5-tetramethylcyclohexyl)but-2-enamide?
The InChIKey is MKYURSUPNGYQPX-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H29N3O/c1-12(17-6)8-14(20)19(18-7)13-9-15(2,3)11-16(4,5)10-13/h8,13,17H,7,9-11H2,1-6H3/b12-8+.
What are the key properties of (E)-3-(methylamino)-N-(methylideneamino)-N-(3,3,5,5-tetramethylcyclohexyl)but-2-enamide?
(E)-3-(methylamino)-N-(methylideneamino)-N-(3,3,5,5-tetramethylcyclohexyl)but-2-enamide has a molecular weight of 279.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(methylamino)-N-(methylideneamino)-N-(3,3,5,5-tetramethylcyclohexyl)but-2-enamide is sourced from PubChem (CID 129191095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).