1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea

C27H29N3O2 — CID 7260569

IUPAC1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCCc1cccc(NC(=O)N(Cc2ccccc2)C[C@H]2CC(c3ccc(C)cc3)=NO2)c1
InChIInChI=1S/C27H29N3O2/c1-3-21-10-7-11-24(16-21)28-27(31)30(18-22-8-5-4-6-9-22)19-25-17-26(29-32-25)23-14-12-20(2)13-15-23/h4-16,25H,3,17-19H2,1-2H3,(H,28,31)/t25-/m1/s1
InChIKeyBCYBJZAAOJLFNX-RUZDIDTESA-N
MW427.55 g/mol
LogP5.78
Rot. Bonds7

About 1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea

1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (PubChem CID 7260569) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
PubChem CID7260569
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCCc1cccc(NC(=O)N(Cc2ccccc2)C[C@H]2CC(c3ccc(C)cc3)=NO2)c1
InChIInChI=1S/C27H29N3O2/c1-3-21-10-7-11-24(16-21)28-27(31)30(18-22-8-5-4-6-9-22)19-25-17-26(29-32-25)23-14-12-20(2)13-15-23/h4-16,25H,3,17-19H2,1-2H3,(H,28,31)/t25-/m1/s1
InChIKeyBCYBJZAAOJLFNX-RUZDIDTESA-N
XLogP5.78
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea with MolForge

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Related Compounds

1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 4167751
1-methyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylurea
CID 42790422
3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790364
N-[(3-chlorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 42815757
1-ethyl-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 5201445
1-benzyl-3-ethyl-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42816149
3-benzyl-1-methyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790425
3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea
CID 42790497
N-[(3-methoxyphenyl)methyl]-2-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 42789938
1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 3285154
N-benzyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]cyclopropanecarboxamide
CID 42790227
1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 42816077

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The IUPAC name of 1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (CID 7260569) is 1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The canonical SMILES for 1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is CCc1cccc(NC(=O)N(Cc2ccccc2)C[C@H]2CC(c3ccc(C)cc3)=NO2)c1.
What is the InChIKey of 1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The InChIKey is BCYBJZAAOJLFNX-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29N3O2/c1-3-21-10-7-11-24(16-21)28-27(31)30(18-22-8-5-4-6-9-22)19-25-17-26(29-32-25)23-14-12-20(2)13-15-23/h4-16,25H,3,17-19H2,1-2H3,(H,28,31)/t25-/m1/s1.
What are the key properties of 1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea has a molecular weight of 427.55 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is sourced from PubChem (CID 7260569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).