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N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C25H32N2O5 — CID 46649908

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCCOc1ccc(C(NC(=O)CCN2C(=O)COc3ccccc32)C(C)C)cc1OCC
InChIInChI=1S/C25H32N2O5/c1-5-30-21-12-11-18(15-22(21)31-6-2)25(17(3)4)26-23(28)13-14-27-19-9-7-8-10-20(19)32-16-24(27)29/h7-12,15,17,25H,5-6,13-14,16H2,1-4H3,(H,26,28)
InChIKeySMSPYQGGDFTIJX-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.11
Rot. Bonds10

About N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 46649908) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID46649908
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC NameN-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCCOc1ccc(C(NC(=O)CCN2C(=O)COc3ccccc32)C(C)C)cc1OCC
InChIInChI=1S/C25H32N2O5/c1-5-30-21-12-11-18(15-22(21)31-6-2)25(17(3)4)26-23(28)13-14-27-19-9-7-8-10-20(19)32-16-24(27)29/h7-12,15,17,25H,5-6,13-14,16H2,1-4H3,(H,26,28)
InChIKeySMSPYQGGDFTIJX-UHFFFAOYSA-N
XLogP4.11
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 46649908) is N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is CCOc1ccc(C(NC(=O)CCN2C(=O)COc3ccccc32)C(C)C)cc1OCC.
What is the InChIKey of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is SMSPYQGGDFTIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-5-30-21-12-11-18(15-22(21)31-6-2)25(17(3)4)26-23(28)13-14-27-19-9-7-8-10-20(19)32-16-24(27)29/h7-12,15,17,25H,5-6,13-14,16H2,1-4H3,(H,26,28).
What are the key properties of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 440.54 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 46649908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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