3-[1-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

C21H29N7O — CID 51360392

IUPAC3-[1-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(C)(C)n1nnnc1C(C1CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H29N7O/c1-21(2,3)28-19(23-24-25-28)18(14-8-9-14)26-12-10-15(11-13-26)27-17-7-5-4-6-16(17)22-20(27)29/h4-7,14-15,18H,8-13H2,1-3H3,(H,22,29)
InChIKeyZGGVTJFVCPXJFL-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.86
Rot. Bonds4

About 3-[1-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360392) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[1-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360392
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name3-[1-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(C)(C)n1nnnc1C(C1CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H29N7O/c1-21(2,3)28-19(23-24-25-28)18(14-8-9-14)26-12-10-15(11-13-26)27-17-7-5-4-6-16(17)22-20(27)29/h4-7,14-15,18H,8-13H2,1-3H3,(H,22,29)
InChIKeyZGGVTJFVCPXJFL-UHFFFAOYSA-N
XLogP2.86
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360392) is 3-[1-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is CC(C)(C)n1nnnc1C(C1CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is ZGGVTJFVCPXJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-21(2,3)28-19(23-24-25-28)18(14-8-9-14)26-12-10-15(11-13-26)27-17-7-5-4-6-16(17)22-20(27)29/h4-7,14-15,18H,8-13H2,1-3H3,(H,22,29).
What are the key properties of 3-[1-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 395.51 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-tert-butyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).