1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea

C21H25N3O3 — CID 170748157

IUPAC1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea
SMILESCc1cccc(CN2C(=O)COc3cc(NC(=O)NC(C)(C)C)ccc32)c1
InChIInChI=1S/C21H25N3O3/c1-14-6-5-7-15(10-14)12-24-17-9-8-16(11-18(17)27-13-19(24)25)22-20(26)23-21(2,3)4/h5-11H,12-13H2,1-4H3,(H2,22,23,26)
InChIKeyAICZGXGUFPFKRC-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.84
Rot. Bonds3

About 1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea

1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea (PubChem CID 170748157) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea
PubChem CID170748157
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea
SMILESCc1cccc(CN2C(=O)COc3cc(NC(=O)NC(C)(C)C)ccc32)c1
InChIInChI=1S/C21H25N3O3/c1-14-6-5-7-15(10-14)12-24-17-9-8-16(11-18(17)27-13-19(24)25)22-20(26)23-21(2,3)4/h5-11H,12-13H2,1-4H3,(H2,22,23,26)
InChIKeyAICZGXGUFPFKRC-UHFFFAOYSA-N
XLogP3.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]benzamide
CID 6488701
1-[4-[[3-(hydroxymethyl)phenyl]methyl]-3-oxo-1,4-benzoxazin-7-yl]-3-(1H-indol-6-yl)urea
CID 156871886
1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(1H-indol-6-yl)urea
CID 156828159
3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide
CID 4221788
1-tert-butyl-3-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroquinolin-6-yl]urea
CID 170748606
N-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-2-phenylacetamide
CID 6488709
1-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)-3-(4-phenylcyclohexyl)urea
CID 156827900
1-(1-benzyl-2-oxo-3,4-dihydroquinazolin-6-yl)-3-tert-butylurea
CID 170748426
N-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)thiophene-2-carboxamide
CID 3231761
1-(1-benzyl-3-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-tert-butylurea
CID 170748563
7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 39276711
1-tert-butyl-3-[3-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-6-yl]urea
CID 170748779

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea?
The IUPAC name of 1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea (CID 170748157) is 1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea is Cc1cccc(CN2C(=O)COc3cc(NC(=O)NC(C)(C)C)ccc32)c1.
What is the InChIKey of 1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea?
The InChIKey is AICZGXGUFPFKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-6-5-7-15(10-14)12-24-17-9-8-16(11-18(17)27-13-19(24)25)22-20(26)23-21(2,3)4/h5-11H,12-13H2,1-4H3,(H2,22,23,26).
What are the key properties of 1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea?
1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea has a molecular weight of 367.45 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]urea is sourced from PubChem (CID 170748157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).