methyl 2-butoxy-5-piperidin-1-ylbenzoate

C17H25NO3 — CID 70668646

IUPACmethyl 2-butoxy-5-piperidin-1-ylbenzoate
SMILESCCCCOc1ccc(N2CCCCC2)cc1C(=O)OC
InChIInChI=1S/C17H25NO3/c1-3-4-12-21-16-9-8-14(13-15(16)17(19)20-2)18-10-6-5-7-11-18/h8-9,13H,3-7,10-12H2,1-2H3
InChIKeyJCUROBISSCYTPA-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.64
Rot. Bonds6

About methyl 2-butoxy-5-piperidin-1-ylbenzoate

methyl 2-butoxy-5-piperidin-1-ylbenzoate (PubChem CID 70668646) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 2-butoxy-5-piperidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-butoxy-5-piperidin-1-ylbenzoate
PubChem CID70668646
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 2-butoxy-5-piperidin-1-ylbenzoate
SMILESCCCCOc1ccc(N2CCCCC2)cc1C(=O)OC
InChIInChI=1S/C17H25NO3/c1-3-4-12-21-16-9-8-14(13-15(16)17(19)20-2)18-10-6-5-7-11-18/h8-9,13H,3-7,10-12H2,1-2H3
InChIKeyJCUROBISSCYTPA-UHFFFAOYSA-N
XLogP3.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-5-morpholin-4-ylbenzoic acid
CID 70668670
2-[(2-butoxy-5-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoic acid
CID 70857388
N-(2-methoxy-5-piperidin-1-ylphenyl)pentanamide
CID 110359665
methyl 2-methoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 176816359
ethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane
CID 145014951
methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate
CID 100756523
methyl 5-acetyl-2-pentoxybenzoate
CID 121004853
methyl 5-amino-2-heptoxybenzoate
CID 61306699
methyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate
CID 100751768
methyl 5-iodo-2-propoxybenzoate
CID 69136629
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 2-butoxy-5-[(2-cyclopropyl-2-methoxypropanoyl)amino]benzoate
CID 133229936

Frequently Asked Questions

What is the IUPAC name of methyl 2-butoxy-5-piperidin-1-ylbenzoate?
The IUPAC name of methyl 2-butoxy-5-piperidin-1-ylbenzoate (CID 70668646) is methyl 2-butoxy-5-piperidin-1-ylbenzoate.
What is the SMILES notation for methyl 2-butoxy-5-piperidin-1-ylbenzoate?
The canonical SMILES for methyl 2-butoxy-5-piperidin-1-ylbenzoate is CCCCOc1ccc(N2CCCCC2)cc1C(=O)OC.
What is the InChIKey of methyl 2-butoxy-5-piperidin-1-ylbenzoate?
The InChIKey is JCUROBISSCYTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-4-12-21-16-9-8-14(13-15(16)17(19)20-2)18-10-6-5-7-11-18/h8-9,13H,3-7,10-12H2,1-2H3.
What are the key properties of methyl 2-butoxy-5-piperidin-1-ylbenzoate?
methyl 2-butoxy-5-piperidin-1-ylbenzoate has a molecular weight of 291.39 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butoxy-5-piperidin-1-ylbenzoate is sourced from PubChem (CID 70668646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).