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

C34H42N2O4 — CID 155806305

IUPAC[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc(/C(=C(\C)c2ccc(OC)cc2)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C34H42N2O4/c1-4-5-21-35-34(37)40-32-19-13-29(14-20-32)33(26(2)27-9-15-30(38-3)16-10-27)28-11-17-31(18-12-28)39-25-24-36-22-7-6-8-23-36/h9-20H,4-8,21-25H2,1-3H3,(H,35,37)/b33-26+
InChIKeyRFQRUCGAYRQRNX-MHTZHOPKSA-N
MW542.72 g/mol
LogP7.43
Rot. Bonds12

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

[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate (PubChem CID 155806305) has the molecular formula C34H42N2O4 and a molecular weight of 542.72 g/mol. Its IUPAC name is [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate.

Molecular Properties

Compound Name[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate
PubChem CID155806305
Molecular FormulaC34H42N2O4
Molecular Weight542.72 g/mol
Exact Mass542.31
IUPAC Name[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc(/C(=C(\C)c2ccc(OC)cc2)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C34H42N2O4/c1-4-5-21-35-34(37)40-32-19-13-29(14-20-32)33(26(2)27-9-15-30(38-3)16-10-27)28-11-17-31(18-12-28)39-25-24-36-22-7-6-8-23-36/h9-20H,4-8,21-25H2,1-3H3,(H,35,37)/b33-26+
InChIKeyRFQRUCGAYRQRNX-MHTZHOPKSA-N
XLogP7.43
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 57.43
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-butylcarbamate?
The IUPAC name of [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate (CID 155806305) is [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate.
What is the SMILES notation for [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate?
The canonical SMILES for [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate is CCCCNC(=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-butylcarbamate?
The InChIKey is RFQRUCGAYRQRNX-MHTZHOPKSA-N. The full InChI is InChI=1S/C34H42N2O4/c1-4-5-21-35-34(37)40-32-19-13-29(14-20-32)33(26(2)27-9-15-30(38-3)16-10-27)28-11-17-31(18-12-28)39-25-24-36-22-7-6-8-23-36/h9-20H,4-8,21-25H2,1-3H3,(H,35,37)/b33-26+.
What are the key properties of [4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate?
[4-[(E)-2-(4-methoxyphenyl)-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenyl] N-butylcarbamate has a molecular weight of 542.72 g/mol, XLogP of 7.43, 12 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-butylcarbamate is sourced from PubChem (CID 155806305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).