1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea

C27H44N4O — CID 19812020

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea
SMILESCCCCCCCCCCCn1nccc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C27H44N4O/c1-6-7-8-9-10-11-12-13-14-20-31-25(18-19-28-31)29-27(32)30-26-23(21(2)3)16-15-17-24(26)22(4)5/h15-19,21-22H,6-14,20H2,1-5H3,(H2,29,30,32)
InChIKeyYDMVVNFZYWGACA-UHFFFAOYSA-N
MW440.68 g/mol
LogP8.30
Rot. Bonds14

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

1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea (PubChem CID 19812020) has the molecular formula C27H44N4O and a molecular weight of 440.68 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea
PubChem CID19812020
Molecular FormulaC27H44N4O
Molecular Weight440.68 g/mol
Exact Mass440.35
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea
SMILESCCCCCCCCCCCn1nccc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C27H44N4O/c1-6-7-8-9-10-11-12-13-14-20-31-25(18-19-28-31)29-27(32)30-26-23(21(2)3)16-15-17-24(26)22(4)5/h15-19,21-22H,6-14,20H2,1-5H3,(H2,29,30,32)
InChIKeyYDMVVNFZYWGACA-UHFFFAOYSA-N
XLogP8.30
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 58.30
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

1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea
CID 10527767
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
CID 141032891
1-butyl-3-(2-butylpyrazol-3-yl)urea
CID 47420496
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 11796760
N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide
CID 15817217
1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea
CID 10625730
N-(2-butylpyrazol-3-yl)-2-chloroacetamide
CID 50987917
N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide
CID 19002325
1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10432503
1-[2,6-di(propan-2-yl)phenyl]-3-(hexylsulfamoyl)urea
CID 10667693

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea (CID 19812020) is 1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea is CCCCCCCCCCCn1nccc1NC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea?
The InChIKey is YDMVVNFZYWGACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O/c1-6-7-8-9-10-11-12-13-14-20-31-25(18-19-28-31)29-27(32)30-26-23(21(2)3)16-15-17-24(26)22(4)5/h15-19,21-22H,6-14,20H2,1-5H3,(H2,29,30,32).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea?
1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea has a molecular weight of 440.68 g/mol, XLogP of 8.30, 14 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-(2-undecylpyrazol-3-yl)urea is sourced from PubChem (CID 19812020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).