(E)-but-2-enedioic acid;2,2-diphenyl-3-piperidin-3-ylpropanenitrile

C24H26N2O4 — CID 23036453

IUPAC(E)-but-2-enedioic acid;2,2-diphenyl-3-piperidin-3-ylpropanenitrile
SMILESN#CC(CC1CCCNC1)(c1ccccc1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H22N2.C4H4O4/c21-16-20(18-9-3-1-4-10-18,19-11-5-2-6-12-19)14-17-8-7-13-22-15-17;5-3(6)1-2-4(7)8/h1-6,9-12,17,22H,7-8,13-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXPPZLUKNBVUYAQ-WLHGVMLRSA-N
MW406.48 g/mol
LogP3.60
Rot. Bonds6

About (E)-but-2-enedioic acid;2,2-diphenyl-3-piperidin-3-ylpropanenitrile

(E)-but-2-enedioic acid;2,2-diphenyl-3-piperidin-3-ylpropanenitrile (PubChem CID 23036453) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2,2-diphenyl-3-piperidin-3-ylpropanenitrile.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2,2-diphenyl-3-piperidin-3-ylpropanenitrile
PubChem CID23036453
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(E)-but-2-enedioic acid;2,2-diphenyl-3-piperidin-3-ylpropanenitrile
SMILESN#CC(CC1CCCNC1)(c1ccccc1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H22N2.C4H4O4/c21-16-20(18-9-3-1-4-10-18,19-11-5-2-6-12-19)14-17-8-7-13-22-15-17;5-3(6)1-2-4(7)8/h1-6,9-12,17,22H,7-8,13-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXPPZLUKNBVUYAQ-WLHGVMLRSA-N
XLogP3.60
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-difluoro-2-phenylethyl)piperidine
CID 116790999
2-methyl-1-phenyl-3-piperidin-3-ylpropan-2-ol
CID 105493526
2-ethyl-2-phenyl-N-(piperidin-3-ylmethyl)butanamide
CID 119461637
piperidin-3-ylmethyl benzoate
CID 53409803
N-methyl-3-phenyl-N-(piperidin-3-ylmethyl)prop-2-ynamide
CID 106627592
2-(piperidin-3-ylmethyl)benzoic acid
CID 84786861
3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile
CID 11582653
2,2-diphenyl-4-[(2R)-piperidin-2-yl]butanenitrile
CID 97356110
N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119461032
2-phenoxy-N-(piperidin-3-ylmethyl)acetamide
CID 60725547
benzyl-[[(3R)-piperidin-3-yl]methyl]carbamic acid;hydrochloride
CID 67098710
2-phenyl-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 166436266

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2,2-diphenyl-3-piperidin-3-ylpropanenitrile?
The IUPAC name of (E)-but-2-enedioic acid;2,2-diphenyl-3-piperidin-3-ylpropanenitrile (CID 23036453) is (E)-but-2-enedioic acid;2,2-diphenyl-3-piperidin-3-ylpropanenitrile.
What is the SMILES notation for (E)-but-2-enedioic acid;2,2-diphenyl-3-piperidin-3-ylpropanenitrile?
The canonical SMILES for (E)-but-2-enedioic acid;2,2-diphenyl-3-piperidin-3-ylpropanenitrile is N#CC(CC1CCCNC1)(c1ccccc1)c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2,2-diphenyl-3-piperidin-3-ylpropanenitrile?
The InChIKey is XPPZLUKNBVUYAQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H22N2.C4H4O4/c21-16-20(18-9-3-1-4-10-18,19-11-5-2-6-12-19)14-17-8-7-13-22-15-17;5-3(6)1-2-4(7)8/h1-6,9-12,17,22H,7-8,13-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2,2-diphenyl-3-piperidin-3-ylpropanenitrile?
(E)-but-2-enedioic acid;2,2-diphenyl-3-piperidin-3-ylpropanenitrile has a molecular weight of 406.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2,2-diphenyl-3-piperidin-3-ylpropanenitrile is sourced from PubChem (CID 23036453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).