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

C28H29N7O3 — CID 51360335

IUPAC3-[1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(C(c2nnnn2-c2ccc(OC)cc2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C28H29N7O3/c1-37-22-11-7-19(8-12-22)26(27-30-31-32-35(27)21-9-13-23(38-2)14-10-21)33-17-15-20(16-18-33)34-25-6-4-3-5-24(25)29-28(34)36/h3-14,20,26H,15-18H2,1-2H3,(H,29,36)
InChIKeySKBQQYXZQRAUKO-UHFFFAOYSA-N
MW511.59 g/mol
LogP3.75
Rot. Bonds7

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

3-[1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360335) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 3-[1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360335
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC Name3-[1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCOc1ccc(C(c2nnnn2-c2ccc(OC)cc2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C28H29N7O3/c1-37-22-11-7-19(8-12-22)26(27-30-31-32-35(27)21-9-13-23(38-2)14-10-21)33-17-15-20(16-18-33)34-25-6-4-3-5-24(25)29-28(34)36/h3-14,20,26H,15-18H2,1-2H3,(H,29,36)
InChIKeySKBQQYXZQRAUKO-UHFFFAOYSA-N
XLogP3.75
TPSA103.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[1-[cyclopropyl-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360313
3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360311
3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360314
3-[1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360315
3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360350
1-[[1-(4-Fluoro-benzyl)-1H-tetrazol-5-yl]-(4-methoxy-phenyl)-methyl]-4-(4-methoxy-phenyl)-piperazine
CID 646652
1-[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-methoxy-phenyl)-methyl]-4-(4-methoxy-phenyl)-piperazine
CID 655407
3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360310
3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-tetrazolyl]-[2-(trifluoromethoxy)phenyl]methyl]-4-piperidinyl]-1H-benzimidazol-2-one
CID 51360317
3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-naphthalen-1-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360318
3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-phenylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360320
3-[1-[(2,3-dimethoxyphenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360322

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360335) is 3-[1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1ccc(C(c2nnnn2-c2ccc(OC)cc2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1.
What is the InChIKey of 3-[1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is SKBQQYXZQRAUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-37-22-11-7-19(8-12-22)26(27-30-31-32-35(27)21-9-13-23(38-2)14-10-21)33-17-15-20(16-18-33)34-25-6-4-3-5-24(25)29-28(34)36/h3-14,20,26H,15-18H2,1-2H3,(H,29,36).
What are the key properties of 3-[1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 511.59 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).