3-[1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C26H33N7O3 — CID 51360378

IUPAC3-[1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCCn1nnnc1C(c1cccc(OC)c1OC)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C26H33N7O3/c1-4-5-15-32-25(28-29-30-32)23(19-9-8-12-22(35-2)24(19)36-3)31-16-13-18(14-17-31)33-21-11-7-6-10-20(21)27-26(33)34/h6-12,18,23H,4-5,13-17H2,1-3H3,(H,27,34)
InChIKeyQOKQZUDDJHBJQK-UHFFFAOYSA-N
MW491.60 g/mol
LogP3.56
Rot. Bonds9

About 3-[1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360378) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-[1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360378
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Name3-[1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCCCn1nnnc1C(c1cccc(OC)c1OC)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C26H33N7O3/c1-4-5-15-32-25(28-29-30-32)23(19-9-8-12-22(35-2)24(19)36-3)31-16-13-18(14-17-31)33-21-11-7-6-10-20(21)27-26(33)34/h6-12,18,23H,4-5,13-17H2,1-3H3,(H,27,34)
InChIKeyQOKQZUDDJHBJQK-UHFFFAOYSA-N
XLogP3.56
TPSA103.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360378) is 3-[1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is CCCCn1nnnc1C(c1cccc(OC)c1OC)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is QOKQZUDDJHBJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-4-5-15-32-25(28-29-30-32)23(19-9-8-12-22(35-2)24(19)36-3)31-16-13-18(14-17-31)33-21-11-7-6-10-20(21)27-26(33)34/h6-12,18,23H,4-5,13-17H2,1-3H3,(H,27,34).
What are the key properties of 3-[1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 491.60 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).