(E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)-2-methylpropanamide

C30H39ClN2O7 — CID 13061500

IUPAC(E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)-2-methylpropanamide
SMILESCCN(C(=O)C(C)(C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H35ClN2O3.C4H4O4/c1-5-29(22-12-8-9-13-23(22)32-4)24(30)25(2,3)26(31)15-18-28(19-16-26)17-14-20-10-6-7-11-21(20)27;5-3(6)1-2-4(7)8/h6-13,31H,5,14-19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNICKWPLDPLRIQC-WLHGVMLRSA-N
MW575.10 g/mol
LogP4.51
Rot. Bonds10

About (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)-2-methylpropanamide

(E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)-2-methylpropanamide (PubChem CID 13061500) has the molecular formula C30H39ClN2O7 and a molecular weight of 575.10 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)-2-methylpropanamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)-2-methylpropanamide
PubChem CID13061500
Molecular FormulaC30H39ClN2O7
Molecular Weight575.10 g/mol
Exact Mass574.24
IUPAC Name(E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)-2-methylpropanamide
SMILESCCN(C(=O)C(C)(C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H35ClN2O3.C4H4O4/c1-5-29(22-12-8-9-13-23(22)32-4)24(30)25(2,3)26(31)15-18-28(19-16-26)17-14-20-10-6-7-11-21(20)27;5-3(6)1-2-4(7)8/h6-13,31H,5,14-19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNICKWPLDPLRIQC-WLHGVMLRSA-N
XLogP4.51
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.10
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)-2-methylpropanamide?
The IUPAC name of (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)-2-methylpropanamide (CID 13061500) is (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)-2-methylpropanamide.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)-2-methylpropanamide?
The canonical SMILES for (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)-2-methylpropanamide is CCN(C(=O)C(C)(C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)-2-methylpropanamide?
The InChIKey is NICKWPLDPLRIQC-WLHGVMLRSA-N. The full InChI is InChI=1S/C26H35ClN2O3.C4H4O4/c1-5-29(22-12-8-9-13-23(22)32-4)24(30)25(2,3)26(31)15-18-28(19-16-26)17-14-20-10-6-7-11-21(20)27;5-3(6)1-2-4(7)8/h6-13,31H,5,14-19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)-2-methylpropanamide?
(E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)-2-methylpropanamide has a molecular weight of 575.10 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[1-[2-(2-chlorophenyl)ethyl]-4-hydroxypiperidin-4-yl]-N-ethyl-N-(2-methoxyphenyl)-2-methylpropanamide is sourced from PubChem (CID 13061500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).