4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide

C21H31N3O4 — CID 22512847

IUPAC4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCOCC1)CC(C)O2
InChIInChI=1S/C21H31N3O4/c1-16-4-5-19-18(14-16)24(15-17(2)28-19)21(26)7-6-20(25)22-8-3-9-23-10-12-27-13-11-23/h4-5,14,17H,3,6-13,15H2,1-2H3,(H,22,25)
InChIKeyYFCSRLJOSRTWDO-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.73
Rot. Bonds7

About 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide

4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide (PubChem CID 22512847) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide
PubChem CID22512847
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCOCC1)CC(C)O2
InChIInChI=1S/C21H31N3O4/c1-16-4-5-19-18(14-16)24(15-17(2)28-19)21(26)7-6-20(25)22-8-3-9-23-10-12-27-13-11-23/h4-5,14,17H,3,6-13,15H2,1-2H3,(H,22,25)
InChIKeyYFCSRLJOSRTWDO-UHFFFAOYSA-N
XLogP1.73
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide with MolForge

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Related Compounds

AC-260584
CID 9928284
6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 649409
4-Benzyl-8-(piperazin-1-yl)-4H-benzo[1,4]oxazin-3-one
CID 10019089
2-(2-Ethyl-6-methyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 3155043
Methyl (6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 4430867
N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 31092
2H-1,4-Benzoxazine-3(4H)-one, 6-methyl-
CID 2763839
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide
CID 3236663
4H-1,4-Benzoxazine-4-acetamide,2,3-dihydro-N-(2-methoxy-5-methylphenyl)-6-methyl-3-oxo-(9CI)
CID 1455749
N-(2-fluorophenyl)-2-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide
CID 1455757
4-[2-(4-Hydroxy-piperidin-1-yl)-2-oxo-ethyl]-6-methyl-4H-benzo[1,4]oxazin-3-one
CID 1455770
N-(2-Methoxy-5-methyl-phenyl)-2-morpholin-4-yl-propionamide
CID 2942225

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide?
The IUPAC name of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide (CID 22512847) is 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide.
What is the SMILES notation for 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide?
The canonical SMILES for 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide is Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCOCC1)CC(C)O2.
What is the InChIKey of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide?
The InChIKey is YFCSRLJOSRTWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-16-4-5-19-18(14-16)24(15-17(2)28-19)21(26)7-6-20(25)22-8-3-9-23-10-12-27-13-11-23/h4-5,14,17H,3,6-13,15H2,1-2H3,(H,22,25).
What are the key properties of 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide?
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide has a molecular weight of 389.50 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide is sourced from PubChem (CID 22512847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).