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

C24H40N6O — CID 10693847

IUPAC1-(1-decyltetrazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCCCCCCCn1nnnc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C24H40N6O/c1-6-7-8-9-10-11-12-13-17-30-23(27-28-29-30)26-24(31)25-22-20(18(2)3)15-14-16-21(22)19(4)5/h14-16,18-19H,6-13,17H2,1-5H3,(H2,25,26,27,29,31)
InChIKeyJNODAZZPTHXTDT-UHFFFAOYSA-N
MW428.63 g/mol
LogP6.70
Rot. Bonds13

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

1-(1-decyltetrazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 10693847) has the molecular formula C24H40N6O and a molecular weight of 428.63 g/mol. Its IUPAC name is 1-(1-decyltetrazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(1-decyltetrazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID10693847
Molecular FormulaC24H40N6O
Molecular Weight428.63 g/mol
Exact Mass428.33
IUPAC Name1-(1-decyltetrazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCCCCCCCn1nnnc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C24H40N6O/c1-6-7-8-9-10-11-12-13-17-30-23(27-28-29-30)26-24(31)25-22-20(18(2)3)15-14-16-21(22)19(4)5/h14-16,18-19H,6-13,17H2,1-5H3,(H2,25,26,27,29,31)
InChIKeyJNODAZZPTHXTDT-UHFFFAOYSA-N
XLogP6.70
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.63
LogP ≤ 56.70
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-(1-decyltetrazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-(1-decyltetrazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea (CID 10693847) is 1-(1-decyltetrazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(1-decyltetrazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-(1-decyltetrazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea is CCCCCCCCCCn1nnnc1NC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-(1-decyltetrazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is JNODAZZPTHXTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O/c1-6-7-8-9-10-11-12-13-17-30-23(27-28-29-30)26-24(31)25-22-20(18(2)3)15-14-16-21(22)19(4)5/h14-16,18-19H,6-13,17H2,1-5H3,(H2,25,26,27,29,31).
What are the key properties of 1-(1-decyltetrazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea?
1-(1-decyltetrazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 428.63 g/mol, XLogP of 6.70, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-decyltetrazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 10693847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).