N-(3-methoxypropyl)-3-oxo-N-pentyl-4H-1,4-benzoxazine-5-carboxamide

C18H26N2O4 — CID 126834988

IUPACN-(3-methoxypropyl)-3-oxo-N-pentyl-4H-1,4-benzoxazine-5-carboxamide
SMILESCCCCCN(CCCOC)C(=O)c1cccc2c1NC(=O)CO2
InChIInChI=1S/C18H26N2O4/c1-3-4-5-10-20(11-7-12-23-2)18(22)14-8-6-9-15-17(14)19-16(21)13-24-15/h6,8-9H,3-5,7,10-13H2,1-2H3,(H,19,21)
InChIKeyXEBWCNFIBUKCJX-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.69
Rot. Bonds9

About N-(3-methoxypropyl)-3-oxo-N-pentyl-4H-1,4-benzoxazine-5-carboxamide

N-(3-methoxypropyl)-3-oxo-N-pentyl-4H-1,4-benzoxazine-5-carboxamide (PubChem CID 126834988) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3-oxo-N-pentyl-4H-1,4-benzoxazine-5-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3-oxo-N-pentyl-4H-1,4-benzoxazine-5-carboxamide
PubChem CID126834988
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC NameN-(3-methoxypropyl)-3-oxo-N-pentyl-4H-1,4-benzoxazine-5-carboxamide
SMILESCCCCCN(CCCOC)C(=O)c1cccc2c1NC(=O)CO2
InChIInChI=1S/C18H26N2O4/c1-3-4-5-10-20(11-7-12-23-2)18(22)14-8-6-9-15-17(14)19-16(21)13-24-15/h6,8-9H,3-5,7,10-13H2,1-2H3,(H,19,21)
InChIKeyXEBWCNFIBUKCJX-UHFFFAOYSA-N
XLogP2.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(3-methoxypropyl)-3-oxo-N-pentyl-4H-1,4-benzoxazine-5-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-3-oxo-N-pentyl-4H-1,4-benzoxazine-5-carboxamide (CID 126834988) is N-(3-methoxypropyl)-3-oxo-N-pentyl-4H-1,4-benzoxazine-5-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-3-oxo-N-pentyl-4H-1,4-benzoxazine-5-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-3-oxo-N-pentyl-4H-1,4-benzoxazine-5-carboxamide is CCCCCN(CCCOC)C(=O)c1cccc2c1NC(=O)CO2.
What is the InChIKey of N-(3-methoxypropyl)-3-oxo-N-pentyl-4H-1,4-benzoxazine-5-carboxamide?
The InChIKey is XEBWCNFIBUKCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-3-4-5-10-20(11-7-12-23-2)18(22)14-8-6-9-15-17(14)19-16(21)13-24-15/h6,8-9H,3-5,7,10-13H2,1-2H3,(H,19,21).
What are the key properties of N-(3-methoxypropyl)-3-oxo-N-pentyl-4H-1,4-benzoxazine-5-carboxamide?
N-(3-methoxypropyl)-3-oxo-N-pentyl-4H-1,4-benzoxazine-5-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3-oxo-N-pentyl-4H-1,4-benzoxazine-5-carboxamide is sourced from PubChem (CID 126834988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).