N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide

C22H26N2O3 — CID 4626620

IUPACN-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
SMILESCc1ccc2c(c1)N(Cc1cccc(C(=O)NCCC(C)C)c1)C(=O)CO2
InChIInChI=1S/C22H26N2O3/c1-15(2)9-10-23-22(26)18-6-4-5-17(12-18)13-24-19-11-16(3)7-8-20(19)27-14-21(24)25/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,23,26)
InChIKeyVGHYFKNOPHNEMI-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.70
Rot. Bonds6

About N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide

N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide (PubChem CID 4626620) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
PubChem CID4626620
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC NameN-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
SMILESCc1ccc2c(c1)N(Cc1cccc(C(=O)NCCC(C)C)c1)C(=O)CO2
InChIInChI=1S/C22H26N2O3/c1-15(2)9-10-23-22(26)18-6-4-5-17(12-18)13-24-19-11-16(3)7-8-20(19)27-14-21(24)25/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,23,26)
InChIKeyVGHYFKNOPHNEMI-UHFFFAOYSA-N
XLogP3.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(3-methylbutyl)benzamide
CID 4603306
3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide
CID 4221788
4-benzyl-N-(2-methoxyethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023793
3-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-cyclopropylbenzamide
CID 3663025
3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 3550394
3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 4676190
N-[(4-fluorophenyl)methyl]-4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 4590099
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 3679254
4-benzyl-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023806
propan-2-yl 4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411118
3-[(6-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 4218925
4-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propylbenzamide
CID 4256627

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide?
The IUPAC name of N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide (CID 4626620) is N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide.
What is the SMILES notation for N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide?
The canonical SMILES for N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide is Cc1ccc2c(c1)N(Cc1cccc(C(=O)NCCC(C)C)c1)C(=O)CO2.
What is the InChIKey of N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide?
The InChIKey is VGHYFKNOPHNEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15(2)9-10-23-22(26)18-6-4-5-17(12-18)13-24-19-11-16(3)7-8-20(19)27-14-21(24)25/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,23,26).
What are the key properties of N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide?
N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide has a molecular weight of 366.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-3-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide is sourced from PubChem (CID 4626620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).