4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid

C25H32N2O4 — CID 19390935

IUPAC4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid
SMILESCN(C)c1ccc(CC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H28N2.C4H4O4/c1-22(2)21-10-8-18(9-11-21)16-19-12-14-23(15-13-19)17-20-6-4-3-5-7-20;5-3(6)1-2-4(7)8/h3-11,19H,12-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXSTKFGWAKKLCSL-WLHGVMLRSA-N
MW424.54 g/mol
LogP3.92
Rot. Bonds7

About 4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid

4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid (PubChem CID 19390935) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid
PubChem CID19390935
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid
SMILESCN(C)c1ccc(CC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H28N2.C4H4O4/c1-22(2)21-10-8-18(9-11-21)16-19-12-14-23(15-13-19)17-20-6-4-3-5-7-20;5-3(6)1-2-4(7)8/h3-11,19H,12-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXSTKFGWAKKLCSL-WLHGVMLRSA-N
XLogP3.92
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-1-[(4-ethylphenyl)methyl]piperidine;oxalic acid
CID 163328080
4-benzyl-1-[(4-methylphenyl)methyl]piperidine
CID 3498504
3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
CID 55457360
(E)-4-(4-benzylpiperidin-1-yl)but-2-enoic acid
CID 62343923
[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 1354348
[4-[(4-benzylpiperidin-1-yl)methyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 46043505
1-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]ethanone
CID 30981259
4-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]-N,N-dimethylaniline
CID 54793610
2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]oxyacetic acid
CID 65065662
(E)-but-2-enedioic acid;N-phenyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide
CID 158094757
1-N-(1-benzylpiperidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 90316616
4-[(4-benzylpiperidin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 46043518

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid?
The IUPAC name of 4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid (CID 19390935) is 4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid.
What is the SMILES notation for 4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid?
The canonical SMILES for 4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid is CN(C)c1ccc(CC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid?
The InChIKey is XSTKFGWAKKLCSL-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H28N2.C4H4O4/c1-22(2)21-10-8-18(9-11-21)16-19-12-14-23(15-13-19)17-20-6-4-3-5-7-20;5-3(6)1-2-4(7)8/h3-11,19H,12-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid?
4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid has a molecular weight of 424.54 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid is sourced from PubChem (CID 19390935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).