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

C26H33N7O — CID 51360390

IUPAC3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(C)(C)n1nnnc1C(CCc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C26H33N7O/c1-26(2,3)33-24(28-29-30-33)23(14-13-19-9-5-4-6-10-19)31-17-15-20(16-18-31)32-22-12-8-7-11-21(22)27-25(32)34/h4-12,20,23H,13-18H2,1-3H3,(H,27,34)
InChIKeyGVTJYFHDHNMNHI-UHFFFAOYSA-N
MW459.60 g/mol
LogP4.08
Rot. Bonds6

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

3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360390) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is 3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360390
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(C)(C)n1nnnc1C(CCc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C26H33N7O/c1-26(2,3)33-24(28-29-30-33)23(14-13-19-9-5-4-6-10-19)31-17-15-20(16-18-31)32-22-12-8-7-11-21(22)27-25(32)34/h4-12,20,23H,13-18H2,1-3H3,(H,27,34)
InChIKeyGVTJYFHDHNMNHI-UHFFFAOYSA-N
XLogP4.08
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(m-tolyl)-1-phenyl-urea
CID 44455072
1-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-3-(o-tolyl)-1-phenyl-urea
CID 44455103
1-[8-(1-tert-Butyl-1H-tetrazol-5-ylmethyl)-8-aza-bicyclo[3.2.1]oct-3-yl]-3-phenyl-urea
CID 648721
1-{1-[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-piperidin-4-yl}-3-(2-fluoro-phenyl)-urea
CID 651222
1-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-3-(p-tolyl)urea
CID 44455069
3-benzyl-1-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-phenyl-urea
CID 44455106
3-[1-[1-(1-benzyltetrazol-5-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360348
3-[1-[1-(1-benzyltetrazol-5-yl)-3-methylsulfanylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360352
3-[1-[(1-cyclohexyltetrazol-5-yl)-cyclopropylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360358
3-[1-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360376
3-[1-[1-(1-tert-butyltetrazol-5-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360393
3-[1-[(1-benzyltetrazol-5-yl)-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360353

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360390) is 3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is CC(C)(C)n1nnnc1C(CCc1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is GVTJYFHDHNMNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-26(2,3)33-24(28-29-30-33)23(14-13-19-9-5-4-6-10-19)31-17-15-20(16-18-31)32-22-12-8-7-11-21(22)27-25(32)34/h4-12,20,23H,13-18H2,1-3H3,(H,27,34).
What are the key properties of 3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 459.60 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(1-tert-butyltetrazol-5-yl)-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).