2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate

C25H40N2O3 — CID 90023939

IUPAC2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate
SMILESCCCCOc1ccc(C(=O)OCCN2CCCCC2)c(CCN2CCCCC2)c1
InChIInChI=1S/C25H40N2O3/c1-2-3-19-29-23-10-11-24(22(21-23)12-17-26-13-6-4-7-14-26)25(28)30-20-18-27-15-8-5-9-16-27/h10-11,21H,2-9,12-20H2,1H3
InChIKeyVQMKGDSNAJOBIC-UHFFFAOYSA-N
MW416.61 g/mol
LogP4.54
Rot. Bonds11

About 2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate

2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate (PubChem CID 90023939) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is 2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate.

Molecular Properties

Compound Name2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate
PubChem CID90023939
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC Name2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate
SMILESCCCCOc1ccc(C(=O)OCCN2CCCCC2)c(CCN2CCCCC2)c1
InChIInChI=1S/C25H40N2O3/c1-2-3-19-29-23-10-11-24(22(21-23)12-17-26-13-6-4-7-14-26)25(28)30-20-18-27-15-8-5-9-16-27/h10-11,21H,2-9,12-20H2,1H3
InChIKeyVQMKGDSNAJOBIC-UHFFFAOYSA-N
XLogP4.54
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-butoxy-2-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 139844167
2-piperidin-1-ylethyl 2,4-dimethoxybenzoate
CID 838965
1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]butan-1-one
CID 30266
1-(2-methyl-4-propoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 566846
2-piperidin-1-ylethyl N-(3-butoxyphenyl)-N-propylcarbamate
CID 3042507
2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate
CID 3056944
2,2-dimethyl-1-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]propan-1-one
CID 166906888
2-piperidin-1-ylethyl 2-hydroxybenzoate
CID 12633972
2-piperidin-1-ylethyl N-(3-pentoxyphenyl)-N-propylcarbamate;hydrochloride
CID 3042453
2-piperidin-1-ylethyl 2-methylbenzoate;hydrochloride
CID 13478099
2-piperidin-1-ylethyl hexanoate
CID 59204070
ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate
CID 106955343

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate?
The IUPAC name of 2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate (CID 90023939) is 2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate.
What is the SMILES notation for 2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate?
The canonical SMILES for 2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate is CCCCOc1ccc(C(=O)OCCN2CCCCC2)c(CCN2CCCCC2)c1.
What is the InChIKey of 2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate?
The InChIKey is VQMKGDSNAJOBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-2-3-19-29-23-10-11-24(22(21-23)12-17-26-13-6-4-7-14-26)25(28)30-20-18-27-15-8-5-9-16-27/h10-11,21H,2-9,12-20H2,1H3.
What are the key properties of 2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate?
2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate has a molecular weight of 416.61 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate is sourced from PubChem (CID 90023939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).