4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid

C25H29NO7 — CID 67812960

IUPAC4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid
SMILESO=C(O)C=CC(=O)O.O=C(O)c1ccc(OCCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25NO3.C4H4O4/c23-21(24)19-6-8-20(9-7-19)25-15-12-17-10-13-22(14-11-17)16-18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-9,17H,10-16H2,(H,23,24);1-2H,(H,5,6)(H,7,8)
InChIKeyKDERMQLYMWQVET-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.78
Rot. Bonds9

About 4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid

4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid (PubChem CID 67812960) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is 4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid.

Molecular Properties

Compound Name4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid
PubChem CID67812960
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid
SMILESO=C(O)C=CC(=O)O.O=C(O)c1ccc(OCCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25NO3.C4H4O4/c23-21(24)19-6-8-20(9-7-19)25-15-12-17-10-13-22(14-11-17)16-18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-9,17H,10-16H2,(H,23,24);1-2H,(H,5,6)(H,7,8)
InChIKeyKDERMQLYMWQVET-UHFFFAOYSA-N
XLogP3.78
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid 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

4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenoxybenzamide
CID 14851781
N-(1-benzylpiperidin-4-yl)-4-(2-methoxyethoxy)benzamide
CID 17176539
(E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 175172599
1-benzyl-4-(phenoxymethyl)piperidine
CID 18919890
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 53150715
4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid
CID 19390935
N-(1-benzylpiperidin-4-yl)-4-phenylmethoxybenzamide
CID 17176526
3-[2-(1-benzylpiperidin-4-yl)ethyl]-2H-indazole;(Z)-but-2-enedioic acid
CID 70128670
4-[2-(4-benzylpiperazin-1-yl)ethoxy]benzohydrazide
CID 18526260
1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-benzylpiperidin-4-yl)propan-1-one;(E)-but-2-enedioic acid
CID 19108443

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid?
The IUPAC name of 4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid (CID 67812960) is 4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid.
What is the SMILES notation for 4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid?
The canonical SMILES for 4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid is O=C(O)C=CC(=O)O.O=C(O)c1ccc(OCCC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid?
The InChIKey is KDERMQLYMWQVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3.C4H4O4/c23-21(24)19-6-8-20(9-7-19)25-15-12-17-10-13-22(14-11-17)16-18-4-2-1-3-5-18;5-3(6)1-2-4(7)8/h1-9,17H,10-16H2,(H,23,24);1-2H,(H,5,6)(H,7,8).
What are the key properties of 4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid?
4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid has a molecular weight of 455.51 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid is sourced from PubChem (CID 67812960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).