(3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide

C18H27N3O2 — CID 134188969

IUPAC(3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOC)c(C)/c1=C/N(C)CC1CNC1
InChIInChI=1S/C18H27N3O2/c1-13-5-6-16(18(22)20-7-8-23-4)14(2)17(13)12-21(3)11-15-9-19-10-15/h5-6,12,15,19H,1,7-11H2,2-4H3,(H,20,22)/b17-12+
InChIKeyWGACUHZAZDMJGV-SFQUDFHCSA-N
MW317.43 g/mol
LogP-0.33
Rot. Bonds7

About (3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide

(3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 134188969) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
PubChem CID134188969
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOC)c(C)/c1=C/N(C)CC1CNC1
InChIInChI=1S/C18H27N3O2/c1-13-5-6-16(18(22)20-7-8-23-4)14(2)17(13)12-21(3)11-15-9-19-10-15/h5-6,12,15,19H,1,7-11H2,2-4H3,(H,20,22)/b17-12+
InChIKeyWGACUHZAZDMJGV-SFQUDFHCSA-N
XLogP-0.33
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide (CID 134188969) is (3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCOC)c(C)/c1=C/N(C)CC1CNC1.
What is the InChIKey of (3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The InChIKey is WGACUHZAZDMJGV-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-13-5-6-16(18(22)20-7-8-23-4)14(2)17(13)12-21(3)11-15-9-19-10-15/h5-6,12,15,19H,1,7-11H2,2-4H3,(H,20,22)/b17-12+.
What are the key properties of (3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
(3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 317.43 g/mol, XLogP of -0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[azetidin-3-ylmethyl(methyl)amino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 134188969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).