1-[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea

C20H29N7O — CID 648721

IUPAC1-[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea
SMILESCC(C)(C)n1nnnc1CN1C2CCC1CC(NC(=O)Nc1ccccc1)C2
InChIInChI=1S/C20H29N7O/c1-20(2,3)27-18(23-24-25-27)13-26-16-9-10-17(26)12-15(11-16)22-19(28)21-14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3,(H2,21,22,28)
InChIKeyXQIQQLOYGWJBCC-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.75
Rot. Bonds4

About 1-[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea

1-[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea (PubChem CID 648721) has the molecular formula C20H29N7O and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea
PubChem CID648721
Molecular FormulaC20H29N7O
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC Name1-[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea
SMILESCC(C)(C)n1nnnc1CN1C2CCC1CC(NC(=O)Nc1ccccc1)C2
InChIInChI=1S/C20H29N7O/c1-20(2,3)27-18(23-24-25-27)13-26-16-9-10-17(26)12-15(11-16)22-19(28)21-14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3,(H2,21,22,28)
InChIKeyXQIQQLOYGWJBCC-UHFFFAOYSA-N
XLogP2.75
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea?
The IUPAC name of 1-[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea (CID 648721) is 1-[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea?
The canonical SMILES for 1-[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea is CC(C)(C)n1nnnc1CN1C2CCC1CC(NC(=O)Nc1ccccc1)C2.
What is the InChIKey of 1-[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea?
The InChIKey is XQIQQLOYGWJBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O/c1-20(2,3)27-18(23-24-25-27)13-26-16-9-10-17(26)12-15(11-16)22-19(28)21-14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3,(H2,21,22,28).
What are the key properties of 1-[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea?
1-[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea has a molecular weight of 383.50 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(1-tert-butyltetrazol-5-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylurea is sourced from PubChem (CID 648721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).