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

C25H40N4O2 — CID 19812018

IUPAC1-[5-[(dibutylamino)methyl]-1,2-oxazol-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCN(CCCC)Cc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)no1
InChIInChI=1S/C25H40N4O2/c1-7-9-14-29(15-10-8-2)17-20-16-23(28-31-20)26-25(30)27-24-21(18(3)4)12-11-13-22(24)19(5)6/h11-13,16,18-19H,7-10,14-15,17H2,1-6H3,(H2,26,27,28,30)
InChIKeyVYJXUFCNKRGYDS-UHFFFAOYSA-N
MW428.62 g/mol
LogP6.97
Rot. Bonds12

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

1-[5-[(dibutylamino)methyl]-1,2-oxazol-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 19812018) has the molecular formula C25H40N4O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 1-[5-[(dibutylamino)methyl]-1,2-oxazol-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[(dibutylamino)methyl]-1,2-oxazol-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID19812018
Molecular FormulaC25H40N4O2
Molecular Weight428.62 g/mol
Exact Mass428.32
IUPAC Name1-[5-[(dibutylamino)methyl]-1,2-oxazol-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCN(CCCC)Cc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)no1
InChIInChI=1S/C25H40N4O2/c1-7-9-14-29(15-10-8-2)17-20-16-23(28-31-20)26-25(30)27-24-21(18(3)4)12-11-13-22(24)19(5)6/h11-13,16,18-19H,7-10,14-15,17H2,1-6H3,(H2,26,27,28,30)
InChIKeyVYJXUFCNKRGYDS-UHFFFAOYSA-N
XLogP6.97
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(dibutylamino)methyl]-1,2-oxazol-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[5-[(dibutylamino)methyl]-1,2-oxazol-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 19812018) is 1-[5-[(dibutylamino)methyl]-1,2-oxazol-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[5-[(dibutylamino)methyl]-1,2-oxazol-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[5-[(dibutylamino)methyl]-1,2-oxazol-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is CCCCN(CCCC)Cc1cc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)no1.
What is the InChIKey of 1-[5-[(dibutylamino)methyl]-1,2-oxazol-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is VYJXUFCNKRGYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O2/c1-7-9-14-29(15-10-8-2)17-20-16-23(28-31-20)26-25(30)27-24-21(18(3)4)12-11-13-22(24)19(5)6/h11-13,16,18-19H,7-10,14-15,17H2,1-6H3,(H2,26,27,28,30).
What are the key properties of 1-[5-[(dibutylamino)methyl]-1,2-oxazol-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[5-[(dibutylamino)methyl]-1,2-oxazol-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 428.62 g/mol, XLogP of 6.97, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(dibutylamino)methyl]-1,2-oxazol-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 19812018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).