(3E)-3-[(cyclobutylmethylamino)methylidene]-N-(2-methoxyethyl)-2-methylcyclohexa-1,5-diene-1-carboxamide

C17H26N2O2 — CID 134188851

IUPAC(3E)-3-[(cyclobutylmethylamino)methylidene]-N-(2-methoxyethyl)-2-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCOCCNC(=O)C1=C(C)/C(=C/NCC2CCC2)CC=C1
InChIInChI=1S/C17H26N2O2/c1-13-15(12-18-11-14-5-3-6-14)7-4-8-16(13)17(20)19-9-10-21-2/h4,8,12,14,18H,3,5-7,9-11H2,1-2H3,(H,19,20)/b15-12+
InChIKeyDRNBQLNWKXGUHV-NTCAYCPXSA-N
MW290.41 g/mol
LogP2.30
Rot. Bonds7

About (3E)-3-[(cyclobutylmethylamino)methylidene]-N-(2-methoxyethyl)-2-methylcyclohexa-1,5-diene-1-carboxamide

(3E)-3-[(cyclobutylmethylamino)methylidene]-N-(2-methoxyethyl)-2-methylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 134188851) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (3E)-3-[(cyclobutylmethylamino)methylidene]-N-(2-methoxyethyl)-2-methylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-3-[(cyclobutylmethylamino)methylidene]-N-(2-methoxyethyl)-2-methylcyclohexa-1,5-diene-1-carboxamide
PubChem CID134188851
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(3E)-3-[(cyclobutylmethylamino)methylidene]-N-(2-methoxyethyl)-2-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCOCCNC(=O)C1=C(C)/C(=C/NCC2CCC2)CC=C1
InChIInChI=1S/C17H26N2O2/c1-13-15(12-18-11-14-5-3-6-14)7-4-8-16(13)17(20)19-9-10-21-2/h4,8,12,14,18H,3,5-7,9-11H2,1-2H3,(H,19,20)/b15-12+
InChIKeyDRNBQLNWKXGUHV-NTCAYCPXSA-N
XLogP2.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(cyclobutylmethylamino)methylidene]-N-(2-methoxyethyl)-2-methylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-3-[(cyclobutylmethylamino)methylidene]-N-(2-methoxyethyl)-2-methylcyclohexa-1,5-diene-1-carboxamide (CID 134188851) is (3E)-3-[(cyclobutylmethylamino)methylidene]-N-(2-methoxyethyl)-2-methylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E)-3-[(cyclobutylmethylamino)methylidene]-N-(2-methoxyethyl)-2-methylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-3-[(cyclobutylmethylamino)methylidene]-N-(2-methoxyethyl)-2-methylcyclohexa-1,5-diene-1-carboxamide is COCCNC(=O)C1=C(C)/C(=C/NCC2CCC2)CC=C1.
What is the InChIKey of (3E)-3-[(cyclobutylmethylamino)methylidene]-N-(2-methoxyethyl)-2-methylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is DRNBQLNWKXGUHV-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13-15(12-18-11-14-5-3-6-14)7-4-8-16(13)17(20)19-9-10-21-2/h4,8,12,14,18H,3,5-7,9-11H2,1-2H3,(H,19,20)/b15-12+.
What are the key properties of (3E)-3-[(cyclobutylmethylamino)methylidene]-N-(2-methoxyethyl)-2-methylcyclohexa-1,5-diene-1-carboxamide?
(3E)-3-[(cyclobutylmethylamino)methylidene]-N-(2-methoxyethyl)-2-methylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 290.41 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(cyclobutylmethylamino)methylidene]-N-(2-methoxyethyl)-2-methylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 134188851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).