1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecyl-1,2-oxazol-5-yl)urea

C29H47N3O2 — CID 10838072

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecyl-1,2-oxazol-5-yl)urea
SMILESCCCCCCCCCCCCCc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)on1
InChIInChI=1S/C29H47N3O2/c1-6-7-8-9-10-11-12-13-14-15-16-18-24-21-27(34-32-24)30-29(33)31-28-25(22(2)3)19-17-20-26(28)23(4)5/h17,19-23H,6-16,18H2,1-5H3,(H2,30,31,33)
InChIKeyTZPGCGKYHPPJRL-UHFFFAOYSA-N
MW469.71 g/mol
LogP9.42
Rot. Bonds16

About 1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecyl-1,2-oxazol-5-yl)urea

1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecyl-1,2-oxazol-5-yl)urea (PubChem CID 10838072) has the molecular formula C29H47N3O2 and a molecular weight of 469.71 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecyl-1,2-oxazol-5-yl)urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecyl-1,2-oxazol-5-yl)urea
PubChem CID10838072
Molecular FormulaC29H47N3O2
Molecular Weight469.71 g/mol
Exact Mass469.37
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecyl-1,2-oxazol-5-yl)urea
SMILESCCCCCCCCCCCCCc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)on1
InChIInChI=1S/C29H47N3O2/c1-6-7-8-9-10-11-12-13-14-15-16-18-24-21-27(34-32-24)30-29(33)31-28-25(22(2)3)19-17-20-26(28)23(4)5/h17,19-23H,6-16,18H2,1-5H3,(H2,30,31,33)
InChIKeyTZPGCGKYHPPJRL-UHFFFAOYSA-N
XLogP9.42
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.71
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(3-phenyl-1,2-oxazol-5-yl)benzamide
CID 16445174
N-(3,5-dimethylphenyl)-N'-[(5-methyl-3-phenyl-4-isoxazolyl)methyl]urea
CID 2738199
N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]benzamide
CID 7693891
N-[2,6-bis(1-methylethyl)phenyl]-N'-(3-dodecyl-5-isoxazolyl)urea
CID 10004175
N-(2,6-Diisopropyl-phenyl)-2-(3-dodecyl-isoxazol-5-yl)-2-phenyl-acetamide
CID 10554232
1-(2,6-Diisopropyl-phenyl)-3-(3-tetradecyl-isoxazol-5-yl)-urea
CID 10624692
N-(2,6-Diisopropyl-phenyl)-2-(5-dodecyl-isoxazol-3-yl)-2-phenyl-acetamide
CID 10720988
1-(2,6-Diisopropyl-phenyl)-3-(5-tridecyl-isoxazol-3-yl)-urea
CID 10742963
1-(3-Decyl-isoxazol-5-yl)-3-(2,6-diisopropyl-phenyl)-urea
CID 11796760
N-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2-nitrobenzamide
CID 16013530
1-(3-tert-Butyl-isoxazol-5-yl)-3-(4-trifluoromethyl-phenyl)-urea
CID 44304740
N-[(5-methyl-3-phenyl-4-isoxazolyl)methyl]-N'-phenylurea
CID 2738194

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecyl-1,2-oxazol-5-yl)urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecyl-1,2-oxazol-5-yl)urea (CID 10838072) is 1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecyl-1,2-oxazol-5-yl)urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecyl-1,2-oxazol-5-yl)urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecyl-1,2-oxazol-5-yl)urea is CCCCCCCCCCCCCc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)on1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecyl-1,2-oxazol-5-yl)urea?
The InChIKey is TZPGCGKYHPPJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O2/c1-6-7-8-9-10-11-12-13-14-15-16-18-24-21-27(34-32-24)30-29(33)31-28-25(22(2)3)19-17-20-26(28)23(4)5/h17,19-23H,6-16,18H2,1-5H3,(H2,30,31,33).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecyl-1,2-oxazol-5-yl)urea?
1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecyl-1,2-oxazol-5-yl)urea has a molecular weight of 469.71 g/mol, XLogP of 9.42, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(3-tridecyl-1,2-oxazol-5-yl)urea is sourced from PubChem (CID 10838072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).