N-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide

C24H28N2O6 — CID 3224942

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(CN(CC2CCCO2)C(=O)CN2C(=O)COc3ccccc32)cc1OC
InChIInChI=1S/C24H28N2O6/c1-29-21-10-9-17(12-22(21)30-2)13-25(14-18-6-5-11-31-18)23(27)15-26-19-7-3-4-8-20(19)32-16-24(26)28/h3-4,7-10,12,18H,5-6,11,13-16H2,1-2H3
InChIKeyCKUQSDRZKMUIRQ-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.64
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3224942) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3224942
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(CN(CC2CCCO2)C(=O)CN2C(=O)COc3ccccc32)cc1OC
InChIInChI=1S/C24H28N2O6/c1-29-21-10-9-17(12-22(21)30-2)13-25(14-18-6-5-11-31-18)23(27)15-26-19-7-3-4-8-20(19)32-16-24(26)28/h3-4,7-10,12,18H,5-6,11,13-16H2,1-2H3
InChIKeyCKUQSDRZKMUIRQ-UHFFFAOYSA-N
XLogP2.64
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26084829
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 55899651
N-[(3,4-dimethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylbenzamide
CID 51687516
N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41319643
N-[(3,4-dimethoxyphenyl)methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17462579
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18198390
methyl 3-[[2-(3,4-dimethoxyphenyl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoate
CID 95769596
N-[[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-2-ylsulfanylacetamide
CID 42406053
N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 27863433
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2H-chromene-3-carboxamide
CID 24678766
N-cyclopropyl-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 39968246
N-[[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 45199784

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 3224942) is N-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(CN(CC2CCCO2)C(=O)CN2C(=O)COc3ccccc32)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is CKUQSDRZKMUIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-29-21-10-9-17(12-22(21)30-2)13-25(14-18-6-5-11-31-18)23(27)15-26-19-7-3-4-8-20(19)32-16-24(26)28/h3-4,7-10,12,18H,5-6,11,13-16H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 440.50 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3224942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).