3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C29H31N7O2 — CID 51360325

IUPAC3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(C(c2nnnn2-c2c(C)cccc2C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C29H31N7O2/c1-19-7-6-8-20(2)26(19)36-28(31-32-33-36)27(21-11-13-23(38-3)14-12-21)34-17-15-22(16-18-34)35-25-10-5-4-9-24(25)30-29(35)37/h4-14,22,27H,15-18H2,1-3H3,(H,30,37)
InChIKeyXJSNEBXJSTVPFC-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.36
Rot. Bonds6

About 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360325) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360325
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Name3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(C(c2nnnn2-c2c(C)cccc2C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C29H31N7O2/c1-19-7-6-8-20(2)26(19)36-28(31-32-33-36)27(21-11-13-23(38-3)14-12-21)34-17-15-22(16-18-34)35-25-10-5-4-9-24(25)30-29(35)37/h4-14,22,27H,15-18H2,1-3H3,(H,30,37)
InChIKeyXJSNEBXJSTVPFC-UHFFFAOYSA-N
XLogP4.36
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360325) is 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1ccc(C(c2nnnn2-c2c(C)cccc2C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1.
What is the InChIKey of 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is XJSNEBXJSTVPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-19-7-6-8-20(2)26(19)36-28(31-32-33-36)27(21-11-13-23(38-3)14-12-21)34-17-15-22(16-18-34)35-25-10-5-4-9-24(25)30-29(35)37/h4-14,22,27H,15-18H2,1-3H3,(H,30,37).
What are the key properties of 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 509.61 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).