(E)-but-2-enedioic acid;1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-3-carboxamide

C30H40N2O9 — CID 17387395

IUPAC(E)-but-2-enedioic acid;1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-3-carboxamide
SMILESCOc1ccc(CN2CCCC(C(=O)Nc3ccc(OC)c(OCC(C)C)c3)C2)cc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H36N2O5.C4H4O4/c1-18(2)17-33-25-14-21(9-11-23(25)31-4)27-26(29)20-7-6-12-28(16-20)15-19-8-10-22(30-3)24(13-19)32-5;5-3(6)1-2-4(7)8/h8-11,13-14,18,20H,6-7,12,15-17H2,1-5H3,(H,27,29);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXVTWDQYHZFPZCT-WLHGVMLRSA-N
MW572.66 g/mol
LogP4.31
Rot. Bonds12

About (E)-but-2-enedioic acid;1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-3-carboxamide

(E)-but-2-enedioic acid;1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-3-carboxamide (PubChem CID 17387395) has the molecular formula C30H40N2O9 and a molecular weight of 572.66 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-3-carboxamide
PubChem CID17387395
Molecular FormulaC30H40N2O9
Molecular Weight572.66 g/mol
Exact Mass572.27
IUPAC Name(E)-but-2-enedioic acid;1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-3-carboxamide
SMILESCOc1ccc(CN2CCCC(C(=O)Nc3ccc(OC)c(OCC(C)C)c3)C2)cc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H36N2O5.C4H4O4/c1-18(2)17-33-25-14-21(9-11-23(25)31-4)27-26(29)20-7-6-12-28(16-20)15-19-8-10-22(30-3)24(13-19)32-5;5-3(6)1-2-4(7)8/h8-11,13-14,18,20H,6-7,12,15-17H2,1-5H3,(H,27,29);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXVTWDQYHZFPZCT-WLHGVMLRSA-N
XLogP4.31
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-2-carboxamide
CID 1119532
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-2-carboxamide
CID 110194147
1-benzyl-N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]piperidine-3-carboxamide
CID 60563088
N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide
CID 110173562
N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide;hydrate
CID 110194273
(2S)-1-amino-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-2-carboxamide
CID 767221
(3R)-N-(3,4-dimethoxyphenyl)-1-methylpiperidine-3-carboxamide
CID 96595344
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 3409928
[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 756481
(2R)-N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1352742
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
(3S)-1-benzyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 93490442

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-3-carboxamide?
The IUPAC name of (E)-but-2-enedioic acid;1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-3-carboxamide (CID 17387395) is (E)-but-2-enedioic acid;1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (E)-but-2-enedioic acid;1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-3-carboxamide is COc1ccc(CN2CCCC(C(=O)Nc3ccc(OC)c(OCC(C)C)c3)C2)cc1OC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-3-carboxamide?
The InChIKey is XVTWDQYHZFPZCT-WLHGVMLRSA-N. The full InChI is InChI=1S/C26H36N2O5.C4H4O4/c1-18(2)17-33-25-14-21(9-11-23(25)31-4)27-26(29)20-7-6-12-28(16-20)15-19-8-10-22(30-3)24(13-19)32-5;5-3(6)1-2-4(7)8/h8-11,13-14,18,20H,6-7,12,15-17H2,1-5H3,(H,27,29);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-3-carboxamide?
(E)-but-2-enedioic acid;1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-3-carboxamide has a molecular weight of 572.66 g/mol, XLogP of 4.31, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[(3,4-dimethoxyphenyl)methyl]-N-[4-methoxy-3-(2-methylpropoxy)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 17387395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).