1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea

C14H19N3O3 — CID 110775584

IUPAC1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
SMILESCn1c(=O)oc2ccc(CNC(=O)NC(C)(C)C)cc21
InChIInChI=1S/C14H19N3O3/c1-14(2,3)16-12(18)15-8-9-5-6-11-10(7-9)17(4)13(19)20-11/h5-7H,8H2,1-4H3,(H2,15,16,18)
InChIKeyMKSBPZRKUIRKED-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.73
Rot. Bonds2

About 1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea

1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea (PubChem CID 110775584) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
PubChem CID110775584
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
SMILESCn1c(=O)oc2ccc(CNC(=O)NC(C)(C)C)cc21
InChIInChI=1S/C14H19N3O3/c1-14(2,3)16-12(18)15-8-9-5-6-11-10(7-9)17(4)13(19)20-11/h5-7H,8H2,1-4H3,(H2,15,16,18)
InChIKeyMKSBPZRKUIRKED-UHFFFAOYSA-N
XLogP1.73
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115162534
N-tert-butyl-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 110683308
N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]cyclopentanecarboxamide
CID 110786846
N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-phenylpropanamide
CID 110786871
N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-2-(2-methylphenyl)acetamide
CID 110786905
2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 117375661
3,3-dimethyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786656
2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 110774127
1-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-propylurea
CID 110776303
1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea
CID 115192957
N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-2-azaspiro[3.4]octane-3-carboxamide
CID 167747676
5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115195345

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea?
The IUPAC name of 1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea (CID 110775584) is 1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea is Cn1c(=O)oc2ccc(CNC(=O)NC(C)(C)C)cc21.
What is the InChIKey of 1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea?
The InChIKey is MKSBPZRKUIRKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-14(2,3)16-12(18)15-8-9-5-6-11-10(7-9)17(4)13(19)20-11/h5-7H,8H2,1-4H3,(H2,15,16,18).
What are the key properties of 1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea?
1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea has a molecular weight of 277.32 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea is sourced from PubChem (CID 110775584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).