[1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate

C26H34N4O5 — CID 68523841

IUPAC[1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
SMILESCCOc1cc(CN2CCC(n3nnc4cc(OC(=O)O)ccc43)CC2)ccc1OC(CC)CC
InChIInChI=1S/C26H34N4O5/c1-4-20(5-2)34-24-10-7-18(15-25(24)33-6-3)17-29-13-11-19(12-14-29)30-23-9-8-21(35-26(31)32)16-22(23)27-28-30/h7-10,15-16,19-20H,4-6,11-14,17H2,1-3H3,(H,31,32)
InChIKeyKEIUCIQZTXWWJP-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.29
Rot. Bonds10

About [1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate

[1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate (PubChem CID 68523841) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is [1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
PubChem CID68523841
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name[1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
SMILESCCOc1cc(CN2CCC(n3nnc4cc(OC(=O)O)ccc43)CC2)ccc1OC(CC)CC
InChIInChI=1S/C26H34N4O5/c1-4-20(5-2)34-24-10-7-18(15-25(24)33-6-3)17-29-13-11-19(12-14-29)30-23-9-8-21(35-26(31)32)16-22(23)27-28-30/h7-10,15-16,19-20H,4-6,11-14,17H2,1-3H3,(H,31,32)
InChIKeyKEIUCIQZTXWWJP-UHFFFAOYSA-N
XLogP5.29
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.29
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-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
CID 68525840
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
N-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]-2-phenylpyrimidin-5-amine
CID 67197218
[1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate
CID 68524753
[1-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-oxo-2,4-dihydroquinoxalin-6-yl] hydrogen carbonate
CID 68525548
2-[2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy]propanoic acid
CID 77097123
1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 5180016
[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate
CID 66912330
1-[1-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2-methylbenzimidazole-5-carboxylic acid
CID 25070960
1-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 26326480

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
The IUPAC name of [1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate (CID 68523841) is [1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate is CCOc1cc(CN2CCC(n3nnc4cc(OC(=O)O)ccc43)CC2)ccc1OC(CC)CC.
What is the InChIKey of [1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
The InChIKey is KEIUCIQZTXWWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-4-20(5-2)34-24-10-7-18(15-25(24)33-6-3)17-29-13-11-19(12-14-29)30-23-9-8-21(35-26(31)32)16-22(23)27-28-30/h7-10,15-16,19-20H,4-6,11-14,17H2,1-3H3,(H,31,32).
What are the key properties of [1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
[1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate has a molecular weight of 482.58 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(3-ethoxy-4-pentan-3-yloxyphenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 68523841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).