(E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one

C21H29NO5 — CID 67426641

IUPAC(E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
SMILESCCc1ccc(C(=O)C(C)CN2CCCCC2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H25NO.C4H4O4/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18;5-3(6)1-2-4(7)8/h7-10,14H,3-6,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySVEIJIHNCUWSIQ-WLHGVMLRSA-N
MW375.47 g/mol
LogP3.27
Rot. Bonds7

About (E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one

(E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one (PubChem CID 67426641) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
PubChem CID67426641
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name(E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
SMILESCCc1ccc(C(=O)C(C)CN2CCCCC2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H25NO.C4H4O4/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18;5-3(6)1-2-4(7)8/h7-10,14H,3-6,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySVEIJIHNCUWSIQ-WLHGVMLRSA-N
XLogP3.27
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.27
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

(2R)-1-(4-ethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
CID 76963739
(Z)-but-2-enedioic acid;(2S)-2-methyl-1-(4-methylphenyl)-3-piperidin-1-ylpropan-1-one
CID 56960042
3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
CID 2848399
2-(azocan-1-yl)-1-(4-ethylphenyl)propan-1-one
CID 43228442
(2S)-2-methyl-3-[4-[(2R)-2-methyl-3-oxo-3-phenylpropyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 92774232
2-(4-ethylphenyl)-3-piperidin-1-ylpropanoic acid
CID 82090555
1-(6-chloro-3-pyridinyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 10825696
1-(6-chloronaphthalen-2-yl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 12952373
1-(4-fluoro-3-methylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 82122225
1-(4-ethylphenyl)-2-pyrrolidin-1-ylethanone
CID 43219356
1-[3-(4-ethylphenyl)-2-methylpropyl]piperidine
CID 139561533
3-(4-ethylphenyl)-4-pyrrolidin-1-ylbutanoic acid
CID 112516879

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one?
The IUPAC name of (E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one (CID 67426641) is (E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one?
The canonical SMILES for (E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one is CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one?
The InChIKey is SVEIJIHNCUWSIQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H25NO.C4H4O4/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18;5-3(6)1-2-4(7)8/h7-10,14H,3-6,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one?
(E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one has a molecular weight of 375.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 67426641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).