[4-[(1-propan-2-ylpiperidin-3-yl)methoxy]benzotriazol-1-yl] benzoate

C22H26N4O3 — CID 87638630

IUPAC[4-[(1-propan-2-ylpiperidin-3-yl)methoxy]benzotriazol-1-yl] benzoate
SMILESCC(C)N1CCCC(COc2cccc3c2nnn3OC(=O)c2ccccc2)C1
InChIInChI=1S/C22H26N4O3/c1-16(2)25-13-7-8-17(14-25)15-28-20-12-6-11-19-21(20)23-24-26(19)29-22(27)18-9-4-3-5-10-18/h3-6,9-12,16-17H,7-8,13-15H2,1-2H3
InChIKeyRALOERGOETZWSW-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.20
Rot. Bonds6

About [4-[(1-propan-2-ylpiperidin-3-yl)methoxy]benzotriazol-1-yl] benzoate

[4-[(1-propan-2-ylpiperidin-3-yl)methoxy]benzotriazol-1-yl] benzoate (PubChem CID 87638630) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [4-[(1-propan-2-ylpiperidin-3-yl)methoxy]benzotriazol-1-yl] benzoate.

Molecular Properties

Compound Name[4-[(1-propan-2-ylpiperidin-3-yl)methoxy]benzotriazol-1-yl] benzoate
PubChem CID87638630
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name[4-[(1-propan-2-ylpiperidin-3-yl)methoxy]benzotriazol-1-yl] benzoate
SMILESCC(C)N1CCCC(COc2cccc3c2nnn3OC(=O)c2ccccc2)C1
InChIInChI=1S/C22H26N4O3/c1-16(2)25-13-7-8-17(14-25)15-28-20-12-6-11-19-21(20)23-24-26(19)29-22(27)18-9-4-3-5-10-18/h3-6,9-12,16-17H,7-8,13-15H2,1-2H3
InChIKeyRALOERGOETZWSW-UHFFFAOYSA-N
XLogP3.20
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1-methylpiperidin-4-yl)amino]benzotriazol-1-yl] benzoate
CID 87639607
2-[[(3S)-1-propan-2-ylpiperidin-3-yl]methoxy]acetic acid
CID 162750163
(2R)-N-carbamoyl-2-[(3S)-3-[(2-chlorophenoxy)methyl]piperidin-1-yl]propanamide
CID 124592872
N-[2-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoylamino]ethyl]benzamide
CID 95977877
(3S)-3-[(2-chlorophenoxy)methyl]-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]piperidine
CID 99790678
1-(2-methoxyphenyl)-3-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]urea
CID 94800132
2-(3-benzylpiperidin-1-yl)-1-phenylpropan-1-one
CID 110184706
N-cyclohexyl-2-[3-(phenoxymethyl)piperidin-1-yl]propanamide
CID 86972360
methanol;3-(methoxymethyl)-1-propan-2-ylpiperidine
CID 172576332
3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid
CID 122101015
2-(2-phenoxyethoxy)-N-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]acetamide
CID 94800055
(3S)-3-(methoxymethyl)-1-propan-2-ylpiperidine
CID 167395488

Frequently Asked Questions

What is the IUPAC name of [4-[(1-propan-2-ylpiperidin-3-yl)methoxy]benzotriazol-1-yl] benzoate?
The IUPAC name of [4-[(1-propan-2-ylpiperidin-3-yl)methoxy]benzotriazol-1-yl] benzoate (CID 87638630) is [4-[(1-propan-2-ylpiperidin-3-yl)methoxy]benzotriazol-1-yl] benzoate.
What is the SMILES notation for [4-[(1-propan-2-ylpiperidin-3-yl)methoxy]benzotriazol-1-yl] benzoate?
The canonical SMILES for [4-[(1-propan-2-ylpiperidin-3-yl)methoxy]benzotriazol-1-yl] benzoate is CC(C)N1CCCC(COc2cccc3c2nnn3OC(=O)c2ccccc2)C1.
What is the InChIKey of [4-[(1-propan-2-ylpiperidin-3-yl)methoxy]benzotriazol-1-yl] benzoate?
The InChIKey is RALOERGOETZWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-16(2)25-13-7-8-17(14-25)15-28-20-12-6-11-19-21(20)23-24-26(19)29-22(27)18-9-4-3-5-10-18/h3-6,9-12,16-17H,7-8,13-15H2,1-2H3.
What are the key properties of [4-[(1-propan-2-ylpiperidin-3-yl)methoxy]benzotriazol-1-yl] benzoate?
[4-[(1-propan-2-ylpiperidin-3-yl)methoxy]benzotriazol-1-yl] benzoate has a molecular weight of 394.48 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-propan-2-ylpiperidin-3-yl)methoxy]benzotriazol-1-yl] benzoate is sourced from PubChem (CID 87638630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).