1-[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide

About 1-[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide

1-[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide (PubChem CID 92703958) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 1-[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name	1-[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide
PubChem CID	92703958
Molecular Formula	C25H38N4O4
Molecular Weight	458.60 g/mol
Exact Mass	458.29
IUPAC Name	1-[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide
SMILES	CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)c2cc(C)ccc2O1
InChI	InChI=1S/C25H38N4O4/c1-3-21-18-29(22-17-19(2)5-6-23(22)33-21)25(31)28-11-7-20(8-12-28)24(30)26-9-4-10-27-13-15-32-16-14-27/h5-6,17,20-21H,3-4,7-16,18H2,1-2H3,(H,26,30)/t21-/m1/s1
InChIKey	FRYQOUBEHAMKHE-OAQYLSRUSA-N
XLogP	2.64
TPSA	74.35 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide?

The IUPAC name of 1-[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide (CID 92703958) is 1-[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide is CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)c2cc(C)ccc2O1.

What is the InChIKey of 1-[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide?

The InChIKey is FRYQOUBEHAMKHE-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-3-21-18-29(22-17-19(2)5-6-23(22)33-21)25(31)28-11-7-20(8-12-28)24(30)26-9-4-10-27-13-15-32-16-14-27/h5-6,17,20-21H,3-4,7-16,18H2,1-2H3,(H,26,30)/t21-/m1/s1.

What are the key properties of 1-[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide?

1-[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide has a molecular weight of 458.60 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-N-(3-morpholin-4-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 92703958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).