(2E)-N'-methyl-2-[(methylideneamino)methylidene]-N-(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-enimidamide

C16H23N3 — CID 144500487

IUPAC(2E)-N'-methyl-2-[(methylideneamino)methylidene]-N-(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-enimidamide
SMILESC=CC(=C\N=C)/C(=N\C)NC1=CC=C(C)CC1(C)C
InChIInChI=1S/C16H23N3/c1-7-13(11-17-5)15(18-6)19-14-9-8-12(2)10-16(14,3)4/h7-9,11H,1,5,10H2,2-4,6H3,(H,18,19)/b13-11+
InChIKeyGVPMZNCMOUWHKV-ACCUITESSA-N
MW257.38 g/mol
LogP3.63
Rot. Bonds4

About (2E)-N'-methyl-2-[(methylideneamino)methylidene]-N-(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-enimidamide

(2E)-N'-methyl-2-[(methylideneamino)methylidene]-N-(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-enimidamide (PubChem CID 144500487) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is (2E)-N'-methyl-2-[(methylideneamino)methylidene]-N-(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-enimidamide.

Molecular Properties

Compound Name(2E)-N'-methyl-2-[(methylideneamino)methylidene]-N-(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-enimidamide
PubChem CID144500487
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name(2E)-N'-methyl-2-[(methylideneamino)methylidene]-N-(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-enimidamide
SMILESC=CC(=C\N=C)/C(=N\C)NC1=CC=C(C)CC1(C)C
InChIInChI=1S/C16H23N3/c1-7-13(11-17-5)15(18-6)19-14-9-8-12(2)10-16(14,3)4/h7-9,11H,1,5,10H2,2-4,6H3,(H,18,19)/b13-11+
InChIKeyGVPMZNCMOUWHKV-ACCUITESSA-N
XLogP3.63
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N'-methyl-2-[(methylideneamino)methylidene]-N-(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-enimidamide?
The IUPAC name of (2E)-N'-methyl-2-[(methylideneamino)methylidene]-N-(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-enimidamide (CID 144500487) is (2E)-N'-methyl-2-[(methylideneamino)methylidene]-N-(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-enimidamide.
What is the SMILES notation for (2E)-N'-methyl-2-[(methylideneamino)methylidene]-N-(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-enimidamide?
The canonical SMILES for (2E)-N'-methyl-2-[(methylideneamino)methylidene]-N-(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-enimidamide is C=CC(=C\N=C)/C(=N\C)NC1=CC=C(C)CC1(C)C.
What is the InChIKey of (2E)-N'-methyl-2-[(methylideneamino)methylidene]-N-(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-enimidamide?
The InChIKey is GVPMZNCMOUWHKV-ACCUITESSA-N. The full InChI is InChI=1S/C16H23N3/c1-7-13(11-17-5)15(18-6)19-14-9-8-12(2)10-16(14,3)4/h7-9,11H,1,5,10H2,2-4,6H3,(H,18,19)/b13-11+.
What are the key properties of (2E)-N'-methyl-2-[(methylideneamino)methylidene]-N-(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-enimidamide?
(2E)-N'-methyl-2-[(methylideneamino)methylidene]-N-(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-enimidamide has a molecular weight of 257.38 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N'-methyl-2-[(methylideneamino)methylidene]-N-(4,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-enimidamide is sourced from PubChem (CID 144500487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).