(3E)-3-[(2-ethylpentylamino)methylidene]-N-(2-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carboxamide

C19H32N2O2 — CID 134189019

IUPAC(3E)-3-[(2-ethylpentylamino)methylidene]-N-(2-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCCCC(CC)CN/C=C1/C=C(C(=O)NCCOC)C(C)=CC1
InChIInChI=1S/C19H32N2O2/c1-5-7-16(6-2)13-20-14-17-9-8-15(3)18(12-17)19(22)21-10-11-23-4/h8,12,14,16,20H,5-7,9-11,13H2,1-4H3,(H,21,22)/b17-14+
InChIKeyHSSPYYLZKLPEFU-SAPNQHFASA-N
MW320.48 g/mol
LogP3.33
Rot. Bonds10

About (3E)-3-[(2-ethylpentylamino)methylidene]-N-(2-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carboxamide

(3E)-3-[(2-ethylpentylamino)methylidene]-N-(2-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 134189019) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (3E)-3-[(2-ethylpentylamino)methylidene]-N-(2-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-3-[(2-ethylpentylamino)methylidene]-N-(2-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carboxamide
PubChem CID134189019
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Name(3E)-3-[(2-ethylpentylamino)methylidene]-N-(2-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCCCC(CC)CN/C=C1/C=C(C(=O)NCCOC)C(C)=CC1
InChIInChI=1S/C19H32N2O2/c1-5-7-16(6-2)13-20-14-17-9-8-15(3)18(12-17)19(22)21-10-11-23-4/h8,12,14,16,20H,5-7,9-11,13H2,1-4H3,(H,21,22)/b17-14+
InChIKeyHSSPYYLZKLPEFU-SAPNQHFASA-N
XLogP3.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.33
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-[(2-ethylpentylamino)methylidene]-N-(2-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-3-[(2-ethylpentylamino)methylidene]-N-(2-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carboxamide (CID 134189019) is (3E)-3-[(2-ethylpentylamino)methylidene]-N-(2-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E)-3-[(2-ethylpentylamino)methylidene]-N-(2-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-3-[(2-ethylpentylamino)methylidene]-N-(2-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carboxamide is CCCC(CC)CN/C=C1/C=C(C(=O)NCCOC)C(C)=CC1.
What is the InChIKey of (3E)-3-[(2-ethylpentylamino)methylidene]-N-(2-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is HSSPYYLZKLPEFU-SAPNQHFASA-N. The full InChI is InChI=1S/C19H32N2O2/c1-5-7-16(6-2)13-20-14-17-9-8-15(3)18(12-17)19(22)21-10-11-23-4/h8,12,14,16,20H,5-7,9-11,13H2,1-4H3,(H,21,22)/b17-14+.
What are the key properties of (3E)-3-[(2-ethylpentylamino)methylidene]-N-(2-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carboxamide?
(3E)-3-[(2-ethylpentylamino)methylidene]-N-(2-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 320.48 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-ethylpentylamino)methylidene]-N-(2-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 134189019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).