4-(2-benzylphenoxy)-1-methylpiperidine;(E)-but-2-enedioic acid

C23H27NO5 — CID 134135965

IUPAC4-(2-benzylphenoxy)-1-methylpiperidine;(E)-but-2-enedioic acid
SMILESCN1CCC(Oc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H23NO.C4H4O4/c1-20-13-11-18(12-14-20)21-19-10-6-5-9-17(19)15-16-7-3-2-4-8-16;5-3(6)1-2-4(7)8/h2-10,18H,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQLHABMLYWODKSV-WLHGVMLRSA-N
MW397.47 g/mol
LogP3.46
Rot. Bonds6

About 4-(2-benzylphenoxy)-1-methylpiperidine;(E)-but-2-enedioic acid

4-(2-benzylphenoxy)-1-methylpiperidine;(E)-but-2-enedioic acid (PubChem CID 134135965) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 4-(2-benzylphenoxy)-1-methylpiperidine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name4-(2-benzylphenoxy)-1-methylpiperidine;(E)-but-2-enedioic acid
PubChem CID134135965
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name4-(2-benzylphenoxy)-1-methylpiperidine;(E)-but-2-enedioic acid
SMILESCN1CCC(Oc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H23NO.C4H4O4/c1-20-13-11-18(12-14-20)21-19-10-6-5-9-17(19)15-16-7-3-2-4-8-16;5-3(6)1-2-4(7)8/h2-10,18H,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQLHABMLYWODKSV-WLHGVMLRSA-N
XLogP3.46
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

SC 57461
CID 9820433
N-[3-(4-Benzylphenoxy)propyl]-N-Methyl-Beta-Alanine
CID 9820434
1-[2-(2-Benzyl-phenoxy)-ethyl]-piperidine
CID 44396220
4-{2-[2-(2-Biphenylyloxy)ethoxy]ethyl}morpholine oxalate
CID 2923755
(E)-but-2-enedioic acid;(3E)-N,N-dimethyl-3-(2-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine
CID 44386446
4-[(2,6-Dimethylmorpholin-4-yl)methyl]-6-methylchromen-2-one
CID 16807626
o-Tolyloxy-acetic acid 1-methyl-piperidin-4-yl ester
CID 2947870
1-[3-(2-Benzylphenoxy)propyl]piperidine
CID 3359700
(E)-3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 10432785
3-{[4-(4-Benzyl-phenoxy)-butyl]-methyl-amino}-propionic acid ethyl ester
CID 10872321
3-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-propionic acid ethyl ester
CID 11089571
3-(4-(4-(3-phenylpropoxy)phenyl)-5,6-dihydropyridin-1(2H)-yl)propanoic acid
CID 11360553

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylphenoxy)-1-methylpiperidine;(E)-but-2-enedioic acid?
The IUPAC name of 4-(2-benzylphenoxy)-1-methylpiperidine;(E)-but-2-enedioic acid (CID 134135965) is 4-(2-benzylphenoxy)-1-methylpiperidine;(E)-but-2-enedioic acid.
What is the SMILES notation for 4-(2-benzylphenoxy)-1-methylpiperidine;(E)-but-2-enedioic acid?
The canonical SMILES for 4-(2-benzylphenoxy)-1-methylpiperidine;(E)-but-2-enedioic acid is CN1CCC(Oc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 4-(2-benzylphenoxy)-1-methylpiperidine;(E)-but-2-enedioic acid?
The InChIKey is QLHABMLYWODKSV-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H23NO.C4H4O4/c1-20-13-11-18(12-14-20)21-19-10-6-5-9-17(19)15-16-7-3-2-4-8-16;5-3(6)1-2-4(7)8/h2-10,18H,11-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 4-(2-benzylphenoxy)-1-methylpiperidine;(E)-but-2-enedioic acid?
4-(2-benzylphenoxy)-1-methylpiperidine;(E)-but-2-enedioic acid has a molecular weight of 397.47 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylphenoxy)-1-methylpiperidine;(E)-but-2-enedioic acid is sourced from PubChem (CID 134135965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).