[1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate

C23H28N4O5 — CID 68525840

IUPAC[1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
SMILESCCOc1cc(CN2CCC(n3nnc4cc(OC(=O)O)ccc43)CC2)cc(OCC)c1
InChIInChI=1S/C23H28N4O5/c1-3-30-19-11-16(12-20(13-19)31-4-2)15-26-9-7-17(8-10-26)27-22-6-5-18(32-23(28)29)14-21(22)24-25-27/h5-6,11-14,17H,3-4,7-10,15H2,1-2H3,(H,28,29)
InChIKeyMPQBXWWBJUJGKU-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.12
Rot. Bonds8

About [1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate

[1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate (PubChem CID 68525840) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is [1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
PubChem CID68525840
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name[1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
SMILESCCOc1cc(CN2CCC(n3nnc4cc(OC(=O)O)ccc43)CC2)cc(OCC)c1
InChIInChI=1S/C23H28N4O5/c1-3-30-19-11-16(12-20(13-19)31-4-2)15-26-9-7-17(8-10-26)27-22-6-5-18(32-23(28)29)14-21(22)24-25-27/h5-6,11-14,17H,3-4,7-10,15H2,1-2H3,(H,28,29)
InChIKeyMPQBXWWBJUJGKU-UHFFFAOYSA-N
XLogP4.12
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
CID 68523841
1-[1-[(3,4-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
CID 25070317
1-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]benzotriazole-5-carboxylic acid
CID 24970301
[1-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazol-5-yl] hydrogen carbonate
CID 68525571
2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]-N,N-diphenylacetamide
CID 1469769
1-cyclopropylbenzotriazole-5-carboxylic acid
CID 10465474
[1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate
CID 68524753
4-methoxy-N'-[2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetyl]benzohydrazide
CID 3229067
2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]-N-(2-phenylethyl)acetamide
CID 645287
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065761
[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethanol
CID 53193333
1-[(3-ethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 43918618

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
The IUPAC name of [1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate (CID 68525840) is [1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate is CCOc1cc(CN2CCC(n3nnc4cc(OC(=O)O)ccc43)CC2)cc(OCC)c1.
What is the InChIKey of [1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
The InChIKey is MPQBXWWBJUJGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-3-30-19-11-16(12-20(13-19)31-4-2)15-26-9-7-17(8-10-26)27-22-6-5-18(32-23(28)29)14-21(22)24-25-27/h5-6,11-14,17H,3-4,7-10,15H2,1-2H3,(H,28,29).
What are the key properties of [1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
[1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate has a molecular weight of 440.50 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 68525840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).