1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid

C23H28N4O4 — CID 25070317

IUPAC1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
SMILESCCOc1ccc(CN2CCC(n3nnc4cc(C(=O)O)ccc43)CC2)cc1OCC
InChIInChI=1S/C23H28N4O4/c1-3-30-21-8-5-16(13-22(21)31-4-2)15-26-11-9-18(10-12-26)27-20-7-6-17(23(28)29)14-19(20)24-25-27/h5-8,13-14,18H,3-4,9-12,15H2,1-2H3,(H,28,29)
InChIKeyYLCCOZABSUOFBY-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.76
Rot. Bonds8

About 1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid

1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid (PubChem CID 25070317) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
PubChem CID25070317
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
SMILESCCOc1ccc(CN2CCC(n3nnc4cc(C(=O)O)ccc43)CC2)cc1OCC
InChIInChI=1S/C23H28N4O4/c1-3-30-21-8-5-16(13-22(21)31-4-2)15-26-11-9-18(10-12-26)27-20-7-6-17(23(28)29)14-19(20)24-25-27/h5-8,13-14,18H,3-4,9-12,15H2,1-2H3,(H,28,29)
InChIKeyYLCCOZABSUOFBY-UHFFFAOYSA-N
XLogP3.76
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
CID 24970301
[1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
CID 68523841
1-cyclopropylbenzotriazole-5-carboxylic acid
CID 10465474
1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid
CID 25070960
[1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
CID 68525840
1-cyclopentyl-2-(3,4-diethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515674
3-cyclopropylbenzotriazole-5-carboxylic acid
CID 82784612
1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 25069992
1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 5180016
1-(2-methylcyclohexyl)benzotriazole-5-carboxylic acid
CID 43187095
[1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid
CID 167803826
4-ethoxy-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-methoxybenzamide
CID 55959016

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
The IUPAC name of 1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid (CID 25070317) is 1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid is CCOc1ccc(CN2CCC(n3nnc4cc(C(=O)O)ccc43)CC2)cc1OCC.
What is the InChIKey of 1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
The InChIKey is YLCCOZABSUOFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-3-30-21-8-5-16(13-22(21)31-4-2)15-26-11-9-18(10-12-26)27-20-7-6-17(23(28)29)14-19(20)24-25-27/h5-8,13-14,18H,3-4,9-12,15H2,1-2H3,(H,28,29).
What are the key properties of 1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid?
1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid is sourced from PubChem (CID 25070317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).