3-[(4-butan-2-yloxyphenyl)methyl]-1-ethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

C21H32N4O2 — CID 122559530

IUPAC3-[(4-butan-2-yloxyphenyl)methyl]-1-ethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCCC(C)Oc1ccc(CNC(=O)N(CC)Cc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C21H32N4O2/c1-7-15(3)27-19-11-9-18(10-12-19)13-22-21(26)25(8-2)14-20-16(4)23-24(6)17(20)5/h9-12,15H,7-8,13-14H2,1-6H3,(H,22,26)
InChIKeyGXSXVCQZZYFDQS-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.95
Rot. Bonds8

About 3-[(4-butan-2-yloxyphenyl)methyl]-1-ethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

3-[(4-butan-2-yloxyphenyl)methyl]-1-ethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (PubChem CID 122559530) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-[(4-butan-2-yloxyphenyl)methyl]-1-ethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-[(4-butan-2-yloxyphenyl)methyl]-1-ethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
PubChem CID122559530
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name3-[(4-butan-2-yloxyphenyl)methyl]-1-ethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCCC(C)Oc1ccc(CNC(=O)N(CC)Cc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C21H32N4O2/c1-7-15(3)27-19-11-9-18(10-12-19)13-22-21(26)25(8-2)14-20-16(4)23-24(6)17(20)5/h9-12,15H,7-8,13-14H2,1-6H3,(H,22,26)
InChIKeyGXSXVCQZZYFDQS-UHFFFAOYSA-N
XLogP3.95
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-butan-2-yloxyphenyl)methyl]-1-ethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 3-[(4-butan-2-yloxyphenyl)methyl]-1-ethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (CID 122559530) is 3-[(4-butan-2-yloxyphenyl)methyl]-1-ethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 3-[(4-butan-2-yloxyphenyl)methyl]-1-ethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 3-[(4-butan-2-yloxyphenyl)methyl]-1-ethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is CCC(C)Oc1ccc(CNC(=O)N(CC)Cc2c(C)nn(C)c2C)cc1.
What is the InChIKey of 3-[(4-butan-2-yloxyphenyl)methyl]-1-ethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The InChIKey is GXSXVCQZZYFDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-7-15(3)27-19-11-9-18(10-12-19)13-22-21(26)25(8-2)14-20-16(4)23-24(6)17(20)5/h9-12,15H,7-8,13-14H2,1-6H3,(H,22,26).
What are the key properties of 3-[(4-butan-2-yloxyphenyl)methyl]-1-ethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
3-[(4-butan-2-yloxyphenyl)methyl]-1-ethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea has a molecular weight of 372.51 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butan-2-yloxyphenyl)methyl]-1-ethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 122559530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).