[2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate

C29H29Cl2N3O2 — CID 20792824

IUPAC[2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate
SMILESCCN1CCC(C(COC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C29H29Cl2N3O2/c1-2-34-12-10-23(11-13-34)28(19-36-29(35)33-27-16-25(30)15-26(31)17-27)22-8-6-21(7-9-22)24-5-3-4-20(14-24)18-32/h3-9,14-17,23,28H,2,10-13,19H2,1H3,(H,33,35)
InChIKeyUNYPZVPKASYANJ-UHFFFAOYSA-N
MW522.48 g/mol
LogP7.60
Rot. Bonds7

About [2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate

[2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate (PubChem CID 20792824) has the molecular formula C29H29Cl2N3O2 and a molecular weight of 522.48 g/mol. Its IUPAC name is [2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate.

Molecular Properties

Compound Name[2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate
PubChem CID20792824
Molecular FormulaC29H29Cl2N3O2
Molecular Weight522.48 g/mol
Exact Mass521.16
IUPAC Name[2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate
SMILESCCN1CCC(C(COC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C29H29Cl2N3O2/c1-2-34-12-10-23(11-13-34)28(19-36-29(35)33-27-16-25(30)15-26(31)17-27)22-8-6-21(7-9-22)24-5-3-4-20(14-24)18-32/h3-9,14-17,23,28H,2,10-13,19H2,1H3,(H,33,35)
InChIKeyUNYPZVPKASYANJ-UHFFFAOYSA-N
XLogP7.60
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.48
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate?
The IUPAC name of [2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate (CID 20792824) is [2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate.
What is the SMILES notation for [2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate?
The canonical SMILES for [2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate is CCN1CCC(C(COC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of [2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate?
The InChIKey is UNYPZVPKASYANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O2/c1-2-34-12-10-23(11-13-34)28(19-36-29(35)33-27-16-25(30)15-26(31)17-27)22-8-6-21(7-9-22)24-5-3-4-20(14-24)18-32/h3-9,14-17,23,28H,2,10-13,19H2,1H3,(H,33,35).
What are the key properties of [2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate?
[2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate has a molecular weight of 522.48 g/mol, XLogP of 7.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-cyanophenyl)phenyl]-2-(1-ethylpiperidin-4-yl)ethyl] N-(3,5-dichlorophenyl)carbamate is sourced from PubChem (CID 20792824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).