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

C20H23N3O3 — CID 38234162

IUPAC1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc3oc(C(C)(C)C)nc3c2)c1
InChIInChI=1S/C20H23N3O3/c1-20(2,3)18-23-16-11-14(8-9-17(16)26-18)22-19(24)21-12-13-6-5-7-15(10-13)25-4/h5-11H,12H2,1-4H3,(H2,21,22,24)
InChIKeyJIWWTJQBRFRFAE-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.46
Rot. Bonds4

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

1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 38234162) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-methoxyphenyl)methyl]urea
PubChem CID38234162
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc3oc(C(C)(C)C)nc3c2)c1
InChIInChI=1S/C20H23N3O3/c1-20(2,3)18-23-16-11-14(8-9-17(16)26-18)22-19(24)21-12-13-6-5-7-15(10-13)25-4/h5-11H,12H2,1-4H3,(H2,21,22,24)
InChIKeyJIWWTJQBRFRFAE-UHFFFAOYSA-N
XLogP4.46
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea
CID 60551011
1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 50796782
N-[4-[(3-methoxyphenyl)methylcarbamoylamino]phenyl]furan-2-carboxamide
CID 38205484
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 3809649
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-(1,3-dioxolan-4-ylmethyl)urea
CID 126821455
2-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-methoxypropanamide
CID 120985693
1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878
3-amino-N-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-phenylpropanamide;hydrochloride
CID 119949951
4-[[(3-methoxyphenyl)carbamoylamino]methyl]benzoic acid
CID 108869139
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46424665
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 20972638
1-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 23795256

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-methoxyphenyl)methyl]urea (CID 38234162) is 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)Nc2ccc3oc(C(C)(C)C)nc3c2)c1.
What is the InChIKey of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is JIWWTJQBRFRFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-20(2,3)18-23-16-11-14(8-9-17(16)26-18)22-19(24)21-12-13-6-5-7-15(10-13)25-4/h5-11H,12H2,1-4H3,(H2,21,22,24).
What are the key properties of 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-methoxyphenyl)methyl]urea?
1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 353.42 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-benzoxazol-5-yl)-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 38234162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).