(E)-but-2-enedioic acid;1-(3-methoxyphenyl)-2-piperidin-1-ylpropan-1-one

C19H25NO6 — CID 45142018

IUPAC(E)-but-2-enedioic acid;1-(3-methoxyphenyl)-2-piperidin-1-ylpropan-1-one
SMILESCOc1cccc(C(=O)C(C)N2CCCCC2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H21NO2.C4H4O4/c1-12(16-9-4-3-5-10-16)15(17)13-7-6-8-14(11-13)18-2;5-3(6)1-2-4(7)8/h6-8,11-12H,3-5,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOCKAUAVIUKCVGQ-WLHGVMLRSA-N
MW363.41 g/mol
LogP2.46
Rot. Bonds6

About (E)-but-2-enedioic acid;1-(3-methoxyphenyl)-2-piperidin-1-ylpropan-1-one

(E)-but-2-enedioic acid;1-(3-methoxyphenyl)-2-piperidin-1-ylpropan-1-one (PubChem CID 45142018) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(3-methoxyphenyl)-2-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(3-methoxyphenyl)-2-piperidin-1-ylpropan-1-one
PubChem CID45142018
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name(E)-but-2-enedioic acid;1-(3-methoxyphenyl)-2-piperidin-1-ylpropan-1-one
SMILESCOc1cccc(C(=O)C(C)N2CCCCC2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H21NO2.C4H4O4/c1-12(16-9-4-3-5-10-16)15(17)13-7-6-8-14(11-13)18-2;5-3(6)1-2-4(7)8/h6-8,11-12H,3-5,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOCKAUAVIUKCVGQ-WLHGVMLRSA-N
XLogP2.46
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-2-piperidin-1-ylpropan-1-one
CID 45141805
1-phenyl-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 21114962
1-naphthalen-2-yl-2-piperidin-1-ylpropan-1-one;hydrochloride
CID 2845131
N-(3-methoxyphenyl)-3-(2-pyrrolidin-1-ylpropanoylamino)benzamide
CID 46995483
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(E)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-en-1-one
CID 10955405
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933
3-methoxy-N-(3-methyl-2-pyrrolidin-1-ylbutyl)benzamide
CID 110402974
(E)-3-cyclohexyl-3-(3-methoxyphenyl)prop-2-enoic acid
CID 82090151
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
2-methoxy-1,3-bis(3-methoxyphenyl)propane-1,3-dione
CID 139919860
bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 86737178

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(3-methoxyphenyl)-2-piperidin-1-ylpropan-1-one?
The IUPAC name of (E)-but-2-enedioic acid;1-(3-methoxyphenyl)-2-piperidin-1-ylpropan-1-one (CID 45142018) is (E)-but-2-enedioic acid;1-(3-methoxyphenyl)-2-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(3-methoxyphenyl)-2-piperidin-1-ylpropan-1-one?
The canonical SMILES for (E)-but-2-enedioic acid;1-(3-methoxyphenyl)-2-piperidin-1-ylpropan-1-one is COc1cccc(C(=O)C(C)N2CCCCC2)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(3-methoxyphenyl)-2-piperidin-1-ylpropan-1-one?
The InChIKey is OCKAUAVIUKCVGQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H21NO2.C4H4O4/c1-12(16-9-4-3-5-10-16)15(17)13-7-6-8-14(11-13)18-2;5-3(6)1-2-4(7)8/h6-8,11-12H,3-5,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(3-methoxyphenyl)-2-piperidin-1-ylpropan-1-one?
(E)-but-2-enedioic acid;1-(3-methoxyphenyl)-2-piperidin-1-ylpropan-1-one has a molecular weight of 363.41 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(3-methoxyphenyl)-2-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 45142018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).