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

C20H29N3O4 — CID 22512918

IUPAC4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCOCC1)CCO2
InChIInChI=1S/C20H29N3O4/c1-16-3-4-18-17(15-16)23(11-14-27-18)20(25)6-5-19(24)21-7-2-8-22-9-12-26-13-10-22/h3-4,15H,2,5-14H2,1H3,(H,21,24)
InChIKeyZRHBFTPHHABMGE-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.34
Rot. Bonds7

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

4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide (PubChem CID 22512918) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide
PubChem CID22512918
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide
SMILESCc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCOCC1)CCO2
InChIInChI=1S/C20H29N3O4/c1-16-3-4-18-17(15-16)23(11-14-27-18)20(25)6-5-19(24)21-7-2-8-22-9-12-26-13-10-22/h3-4,15H,2,5-14H2,1H3,(H,21,24)
InChIKeyZRHBFTPHHABMGE-UHFFFAOYSA-N
XLogP1.34
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.34
H-Bond Donors ≤ 51
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-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide?
The IUPAC name of 4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide (CID 22512918) is 4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide.
What is the SMILES notation for 4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide?
The canonical SMILES for 4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide is Cc1ccc2c(c1)N(C(=O)CCC(=O)NCCCN1CCOCC1)CCO2.
What is the InChIKey of 4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide?
The InChIKey is ZRHBFTPHHABMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-16-3-4-18-17(15-16)23(11-14-27-18)20(25)6-5-19(24)21-7-2-8-22-9-12-26-13-10-22/h3-4,15H,2,5-14H2,1H3,(H,21,24).
What are the key properties of 4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide?
4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide has a molecular weight of 375.47 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide is sourced from PubChem (CID 22512918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).