(Z)-but-2-enedioic acid;1-methyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidine

C25H31NO5 — CID 70591601

IUPAC(Z)-but-2-enedioic acid;1-methyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidine
SMILESCc1ccc(C(OCC2CCCCN2C)c2ccccc2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H27NO.C4H4O4/c1-17-11-13-19(14-12-17)21(18-8-4-3-5-9-18)23-16-20-10-6-7-15-22(20)2;5-3(6)1-2-4(7)8/h3-5,8-9,11-14,20-21H,6-7,10,15-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGAEHOEFQCBMINC-BTJKTKAUSA-N
MW425.53 g/mol
LogP4.30
Rot. Bonds7

About (Z)-but-2-enedioic acid;1-methyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidine

(Z)-but-2-enedioic acid;1-methyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidine (PubChem CID 70591601) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-methyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-methyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidine
PubChem CID70591601
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name(Z)-but-2-enedioic acid;1-methyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidine
SMILESCc1ccc(C(OCC2CCCCN2C)c2ccccc2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H27NO.C4H4O4/c1-17-11-13-19(14-12-17)21(18-8-4-3-5-9-18)23-16-20-10-6-7-15-22(20)2;5-3(6)1-2-4(7)8/h3-5,8-9,11-14,20-21H,6-7,10,15-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGAEHOEFQCBMINC-BTJKTKAUSA-N
XLogP4.30
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.30
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

2-(benzhydryloxymethyl)-1-methylpiperidine
CID 23337120
(1R)-2-[(2R)-1-methylpiperidin-2-yl]-1-phenylethanol;hydrochloride
CID 24842687
(2R)-2-methoxy-1-[4-[[(2R)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]-2-phenylethanone
CID 95615873
2-[[(4-methylphenyl)-phenylmethoxy]methyl]oxirane
CID 3549326
(2R)-2-[[(R)-(4-methylphenyl)-phenylmethoxy]methyl]oxirane
CID 2507782
(E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
CID 66629517
2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 111113369
bis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine
CID 6436584
(2S)-2-[(2S)-2-(methoxymethoxy)-2-phenylethyl]-1-methylpiperidine
CID 11708725
1,1-dimethyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidin-1-ium bromide
CID 3047852
[4-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate
CID 54137242
[2-[2-(1-methylpiperidin-2-yl)-1-phenylethoxy]phenyl] acetate
CID 54224947

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-methyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidine?
The IUPAC name of (Z)-but-2-enedioic acid;1-methyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidine (CID 70591601) is (Z)-but-2-enedioic acid;1-methyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-methyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-methyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidine is Cc1ccc(C(OCC2CCCCN2C)c2ccccc2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-methyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidine?
The InChIKey is GAEHOEFQCBMINC-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H27NO.C4H4O4/c1-17-11-13-19(14-12-17)21(18-8-4-3-5-9-18)23-16-20-10-6-7-15-22(20)2;5-3(6)1-2-4(7)8/h3-5,8-9,11-14,20-21H,6-7,10,15-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-methyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidine?
(Z)-but-2-enedioic acid;1-methyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidine has a molecular weight of 425.53 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-methyl-2-[[(4-methylphenyl)-phenylmethoxy]methyl]piperidine is sourced from PubChem (CID 70591601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).