3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea

C23H29N3O3 — CID 42790497

IUPAC3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea
SMILESCOc1cccc(CN(CC2CC(c3ccccc3)=NO2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C23H29N3O3/c1-23(2,3)24-22(27)26(15-17-9-8-12-19(13-17)28-4)16-20-14-21(25-29-20)18-10-6-5-7-11-18/h5-13,20H,14-16H2,1-4H3,(H,24,27)
InChIKeyJKBDMFDXBBZOIB-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.20
Rot. Bonds6

About 3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea

3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea (PubChem CID 42790497) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea
PubChem CID42790497
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea
SMILESCOc1cccc(CN(CC2CC(c3ccccc3)=NO2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C23H29N3O3/c1-23(2,3)24-22(27)26(15-17-9-8-12-19(13-17)28-4)16-20-14-21(25-29-20)18-10-6-5-7-11-18/h5-13,20H,14-16H2,1-4H3,(H,24,27)
InChIKeyJKBDMFDXBBZOIB-UHFFFAOYSA-N
XLogP4.20
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790364
1-benzyl-3-tert-butyl-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790373
N-[(3-methoxyphenyl)methyl]-2-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 42789938
1-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]urea
CID 93307781
3-tert-butyl-1-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93308158
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 42815695
4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 93115807
(2R)-1-[(3-methoxyphenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93177678
N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxy-N-[(3-methoxyphenyl)methyl]acetamide
CID 42815952
1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea
CID 93308098
3-ethyl-1-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 93128516
N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 42790044

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea?
The IUPAC name of 3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea (CID 42790497) is 3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea.
What is the SMILES notation for 3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea?
The canonical SMILES for 3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea is COc1cccc(CN(CC2CC(c3ccccc3)=NO2)C(=O)NC(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea?
The InChIKey is JKBDMFDXBBZOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-23(2,3)24-22(27)26(15-17-9-8-12-19(13-17)28-4)16-20-14-21(25-29-20)18-10-6-5-7-11-18/h5-13,20H,14-16H2,1-4H3,(H,24,27).
What are the key properties of 3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea?
3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea has a molecular weight of 395.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea is sourced from PubChem (CID 42790497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).