4-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-octylmorpholine-2-carboxamide

C25H38N4O2 — CID 42793551

IUPAC4-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-octylmorpholine-2-carboxamide
SMILESCCCCCCCCN(Cc1nccn1C)C(=O)C1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C25H38N4O2/c1-3-4-5-6-7-11-15-29(21-24-26-14-16-27(24)2)25(30)23-20-28(17-18-31-23)19-22-12-9-8-10-13-22/h8-10,12-14,16,23H,3-7,11,15,17-21H2,1-2H3
InChIKeyQWUODCVMJNOLPH-UHFFFAOYSA-N
MW426.61 g/mol
LogP4.01
Rot. Bonds12

About 4-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-octylmorpholine-2-carboxamide

4-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-octylmorpholine-2-carboxamide (PubChem CID 42793551) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 4-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-octylmorpholine-2-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-octylmorpholine-2-carboxamide
PubChem CID42793551
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name4-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-octylmorpholine-2-carboxamide
SMILESCCCCCCCCN(Cc1nccn1C)C(=O)C1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C25H38N4O2/c1-3-4-5-6-7-11-15-29(21-24-26-14-16-27(24)2)25(30)23-20-28(17-18-31-23)19-22-12-9-8-10-13-22/h8-10,12-14,16,23H,3-7,11,15,17-21H2,1-2H3
InChIKeyQWUODCVMJNOLPH-UHFFFAOYSA-N
XLogP4.01
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-octylmorpholine-2-carboxamide?
The IUPAC name of 4-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-octylmorpholine-2-carboxamide (CID 42793551) is 4-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-octylmorpholine-2-carboxamide.
What is the SMILES notation for 4-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-octylmorpholine-2-carboxamide?
The canonical SMILES for 4-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-octylmorpholine-2-carboxamide is CCCCCCCCN(Cc1nccn1C)C(=O)C1CN(Cc2ccccc2)CCO1.
What is the InChIKey of 4-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-octylmorpholine-2-carboxamide?
The InChIKey is QWUODCVMJNOLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-3-4-5-6-7-11-15-29(21-24-26-14-16-27(24)2)25(30)23-20-28(17-18-31-23)19-22-12-9-8-10-13-22/h8-10,12-14,16,23H,3-7,11,15,17-21H2,1-2H3.
What are the key properties of 4-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-octylmorpholine-2-carboxamide?
4-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-octylmorpholine-2-carboxamide has a molecular weight of 426.61 g/mol, XLogP of 4.01, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-octylmorpholine-2-carboxamide is sourced from PubChem (CID 42793551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).