4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid

C26H30N2O5 — CID 67627943

IUPAC4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid
SMILESCCCc1noc2cccc(C3CCN(Cc4ccccc4)CC3)c12.O=C(O)C=CC(=O)O
InChIInChI=1S/C22H26N2O.C4H4O4/c1-2-7-20-22-19(10-6-11-21(22)25-23-20)18-12-14-24(15-13-18)16-17-8-4-3-5-9-17;5-3(6)1-2-4(7)8/h3-6,8-11,18H,2,7,12-16H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXFGLOJNSGWCFEB-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.87
Rot. Bonds7

About 4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid

4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid (PubChem CID 67627943) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid.

Molecular Properties

Compound Name4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid
PubChem CID67627943
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid
SMILESCCCc1noc2cccc(C3CCN(Cc4ccccc4)CC3)c12.O=C(O)C=CC(=O)O
InChIInChI=1S/C22H26N2O.C4H4O4/c1-2-7-20-22-19(10-6-11-21(22)25-23-20)18-12-14-24(15-13-18)16-17-8-4-3-5-9-17;5-3(6)1-2-4(7)8/h3-6,8-11,18H,2,7,12-16H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXFGLOJNSGWCFEB-UHFFFAOYSA-N
XLogP4.87
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;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)-3-ethyl-1,2-benzoxazole;(Z)-but-2-enedioic acid
CID 67628519
(Z)-4-(1-benzylpiperidin-4-yl)oxy-4-oxobut-2-enoic acid;3-propyl-1,2-benzoxazole
CID 67627939
1-benzyl-4-(2-propylphenyl)piperidine
CID 143140323
3-[(E)-2-(1-benzylpiperidin-4-yl)ethenyl]-1,2-benzoxazole;(Z)-but-2-enedioic acid
CID 70129743
(E)-but-2-enedioic acid;3-[1-(2-phenylethyl)piperidin-4-yl]-1,2-benzoxazole
CID 174292430
3-(1-benzylpiperidin-4-yl)-1,2-benzoxazole;ethane
CID 91553600
4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid
CID 19390935
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
1-benzyl-4-(4-chlorophenyl)sulfanylpiperidine;(Z)-but-2-enedioic acid
CID 70446673
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;but-2-enedioic acid
CID 67703873

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid?
The IUPAC name of 4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid (CID 67627943) is 4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid.
What is the SMILES notation for 4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid?
The canonical SMILES for 4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid is CCCc1noc2cccc(C3CCN(Cc4ccccc4)CC3)c12.O=C(O)C=CC(=O)O.
What is the InChIKey of 4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid?
The InChIKey is XFGLOJNSGWCFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O.C4H4O4/c1-2-7-20-22-19(10-6-11-21(22)25-23-20)18-12-14-24(15-13-18)16-17-8-4-3-5-9-17;5-3(6)1-2-4(7)8/h3-6,8-11,18H,2,7,12-16H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid?
4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid has a molecular weight of 450.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpiperidin-4-yl)-3-propyl-1,2-benzoxazole;but-2-enedioic acid is sourced from PubChem (CID 67627943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).