[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate

C36H46N2O4 — CID 155813650

IUPAC[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate
SMILESCCCCCCNC(=O)Oc1ccc(/C(=C(\C)c2ccc(OC)cc2)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C36H46N2O4/c1-4-5-6-8-23-37-36(39)42-34-21-15-31(16-22-34)35(28(2)29-11-17-32(40-3)18-12-29)30-13-19-33(20-14-30)41-27-26-38-24-9-7-10-25-38/h11-22H,4-10,23-27H2,1-3H3,(H,37,39)/b35-28+
InChIKeyQXKKEFNBMUOCNU-AWQADKOQSA-N
MW570.77 g/mol
LogP8.21
Rot. Bonds14

About [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate

[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate (PubChem CID 155813650) has the molecular formula C36H46N2O4 and a molecular weight of 570.77 g/mol. Its IUPAC name is [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate.

Molecular Properties

Compound Name[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate
PubChem CID155813650
Molecular FormulaC36H46N2O4
Molecular Weight570.77 g/mol
Exact Mass570.35
IUPAC Name[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate
SMILESCCCCCCNC(=O)Oc1ccc(/C(=C(\C)c2ccc(OC)cc2)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C36H46N2O4/c1-4-5-6-8-23-37-36(39)42-34-21-15-31(16-22-34)35(28(2)29-11-17-32(40-3)18-12-29)30-13-19-33(20-14-30)41-27-26-38-24-9-7-10-25-38/h11-22H,4-10,23-27H2,1-3H3,(H,37,39)/b35-28+
InChIKeyQXKKEFNBMUOCNU-AWQADKOQSA-N
XLogP8.21
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate?
The IUPAC name of [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate (CID 155813650) is [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate.
What is the SMILES notation for [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate?
The canonical SMILES for [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate is CCCCCCNC(=O)Oc1ccc(/C(=C(\C)c2ccc(OC)cc2)c2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate?
The InChIKey is QXKKEFNBMUOCNU-AWQADKOQSA-N. The full InChI is InChI=1S/C36H46N2O4/c1-4-5-6-8-23-37-36(39)42-34-21-15-31(16-22-34)35(28(2)29-11-17-32(40-3)18-12-29)30-13-19-33(20-14-30)41-27-26-38-24-9-7-10-25-38/h11-22H,4-10,23-27H2,1-3H3,(H,37,39)/b35-28+.
What are the key properties of [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate?
[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate has a molecular weight of 570.77 g/mol, XLogP of 8.21, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-hexylcarbamate is sourced from PubChem (CID 155813650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).