3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide

C20H22N2O3 — CID 4221788

IUPAC3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide
SMILESCc1ccc2c(c1)OCC(=O)N2Cc1cccc(C(=O)NC(C)C)c1
InChIInChI=1S/C20H22N2O3/c1-13(2)21-20(24)16-6-4-5-15(10-16)11-22-17-8-7-14(3)9-18(17)25-12-19(22)23/h4-10,13H,11-12H2,1-3H3,(H,21,24)
InChIKeyDEPYMIZRNOHHOU-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.06
Rot. Bonds4

About 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide

3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide (PubChem CID 4221788) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide
PubChem CID4221788
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide
SMILESCc1ccc2c(c1)OCC(=O)N2Cc1cccc(C(=O)NC(C)C)c1
InChIInChI=1S/C20H22N2O3/c1-13(2)21-20(24)16-6-4-5-15(10-16)11-22-17-8-7-14(3)9-18(17)25-12-19(22)23/h4-10,13H,11-12H2,1-3H3,(H,21,24)
InChIKeyDEPYMIZRNOHHOU-UHFFFAOYSA-N
XLogP3.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 4626620
3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 4676190
4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4002457
N-(2-methoxyethyl)-4-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 3882899
4-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propylbenzamide
CID 4256627
N-[(2R)-butan-2-yl]-2-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 7495255
4-methyl-N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]benzamide
CID 6488701
1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea
CID 170748157
3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide
CID 4603306
propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411234
1-benzyl-2-oxo-N-propan-2-yl-3H-indole-5-carboxamide
CID 71840675
4-benzyl-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023806

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide (CID 4221788) is 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide is Cc1ccc2c(c1)OCC(=O)N2Cc1cccc(C(=O)NC(C)C)c1.
What is the InChIKey of 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide?
The InChIKey is DEPYMIZRNOHHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-13(2)21-20(24)16-6-4-5-15(10-16)11-22-17-8-7-14(3)9-18(17)25-12-19(22)23/h4-10,13H,11-12H2,1-3H3,(H,21,24).
What are the key properties of 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide?
3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide has a molecular weight of 338.41 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4221788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).