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

C26H44N6O — CID 10766242

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecyltetrazol-5-yl)urea
SMILESCCCCCCCCCCCCn1nnnc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C26H44N6O/c1-6-7-8-9-10-11-12-13-14-15-19-32-25(29-30-31-32)28-26(33)27-24-22(20(2)3)17-16-18-23(24)21(4)5/h16-18,20-21H,6-15,19H2,1-5H3,(H2,27,28,29,31,33)
InChIKeyWHYDGYMWIGMGGL-UHFFFAOYSA-N
MW456.68 g/mol
LogP7.48
Rot. Bonds15

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

1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecyltetrazol-5-yl)urea (PubChem CID 10766242) has the molecular formula C26H44N6O and a molecular weight of 456.68 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecyltetrazol-5-yl)urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecyltetrazol-5-yl)urea
PubChem CID10766242
Molecular FormulaC26H44N6O
Molecular Weight456.68 g/mol
Exact Mass456.36
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecyltetrazol-5-yl)urea
SMILESCCCCCCCCCCCCn1nnnc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C26H44N6O/c1-6-7-8-9-10-11-12-13-14-15-19-32-25(29-30-31-32)28-26(33)27-24-22(20(2)3)17-16-18-23(24)21(4)5/h16-18,20-21H,6-15,19H2,1-5H3,(H2,27,28,29,31,33)
InChIKeyWHYDGYMWIGMGGL-UHFFFAOYSA-N
XLogP7.48
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.68
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecyltetrazol-5-yl)urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecyltetrazol-5-yl)urea (CID 10766242) is 1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecyltetrazol-5-yl)urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecyltetrazol-5-yl)urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecyltetrazol-5-yl)urea is CCCCCCCCCCCCn1nnnc1NC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecyltetrazol-5-yl)urea?
The InChIKey is WHYDGYMWIGMGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N6O/c1-6-7-8-9-10-11-12-13-14-15-19-32-25(29-30-31-32)28-26(33)27-24-22(20(2)3)17-16-18-23(24)21(4)5/h16-18,20-21H,6-15,19H2,1-5H3,(H2,27,28,29,31,33).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecyltetrazol-5-yl)urea?
1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecyltetrazol-5-yl)urea has a molecular weight of 456.68 g/mol, XLogP of 7.48, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-dodecyltetrazol-5-yl)urea is sourced from PubChem (CID 10766242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).