N-(2-cyanophenyl)-4-[3-(2,5-dimethoxyphenyl)phenoxy]piperidine-1-carboxamide

C27H27N3O4 — CID 24733705

IUPACN-(2-cyanophenyl)-4-[3-(2,5-dimethoxyphenyl)phenoxy]piperidine-1-carboxamide
SMILESCOc1ccc(OC)c(-c2cccc(OC3CCN(C(=O)Nc4ccccc4C#N)CC3)c2)c1
InChIInChI=1S/C27H27N3O4/c1-32-22-10-11-26(33-2)24(17-22)19-7-5-8-23(16-19)34-21-12-14-30(15-13-21)27(31)29-25-9-4-3-6-20(25)18-28/h3-11,16-17,21H,12-15H2,1-2H3,(H,29,31)
InChIKeyJZTZXVQCGGYZBK-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.32
Rot. Bonds6

About N-(2-cyanophenyl)-4-[3-(2,5-dimethoxyphenyl)phenoxy]piperidine-1-carboxamide

N-(2-cyanophenyl)-4-[3-(2,5-dimethoxyphenyl)phenoxy]piperidine-1-carboxamide (PubChem CID 24733705) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-(2-cyanophenyl)-4-[3-(2,5-dimethoxyphenyl)phenoxy]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-4-[3-(2,5-dimethoxyphenyl)phenoxy]piperidine-1-carboxamide
PubChem CID24733705
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC NameN-(2-cyanophenyl)-4-[3-(2,5-dimethoxyphenyl)phenoxy]piperidine-1-carboxamide
SMILESCOc1ccc(OC)c(-c2cccc(OC3CCN(C(=O)Nc4ccccc4C#N)CC3)c2)c1
InChIInChI=1S/C27H27N3O4/c1-32-22-10-11-26(33-2)24(17-22)19-7-5-8-23(16-19)34-21-12-14-30(15-13-21)27(31)29-25-9-4-3-6-20(25)18-28/h3-11,16-17,21H,12-15H2,1-2H3,(H,29,31)
InChIKeyJZTZXVQCGGYZBK-UHFFFAOYSA-N
XLogP5.32
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-4-[3-(2,5-dimethoxyphenyl)phenoxy]piperidine-1-carboxamide?
The IUPAC name of N-(2-cyanophenyl)-4-[3-(2,5-dimethoxyphenyl)phenoxy]piperidine-1-carboxamide (CID 24733705) is N-(2-cyanophenyl)-4-[3-(2,5-dimethoxyphenyl)phenoxy]piperidine-1-carboxamide.
What is the SMILES notation for N-(2-cyanophenyl)-4-[3-(2,5-dimethoxyphenyl)phenoxy]piperidine-1-carboxamide?
The canonical SMILES for N-(2-cyanophenyl)-4-[3-(2,5-dimethoxyphenyl)phenoxy]piperidine-1-carboxamide is COc1ccc(OC)c(-c2cccc(OC3CCN(C(=O)Nc4ccccc4C#N)CC3)c2)c1.
What is the InChIKey of N-(2-cyanophenyl)-4-[3-(2,5-dimethoxyphenyl)phenoxy]piperidine-1-carboxamide?
The InChIKey is JZTZXVQCGGYZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-32-22-10-11-26(33-2)24(17-22)19-7-5-8-23(16-19)34-21-12-14-30(15-13-21)27(31)29-25-9-4-3-6-20(25)18-28/h3-11,16-17,21H,12-15H2,1-2H3,(H,29,31).
What are the key properties of N-(2-cyanophenyl)-4-[3-(2,5-dimethoxyphenyl)phenoxy]piperidine-1-carboxamide?
N-(2-cyanophenyl)-4-[3-(2,5-dimethoxyphenyl)phenoxy]piperidine-1-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-4-[3-(2,5-dimethoxyphenyl)phenoxy]piperidine-1-carboxamide is sourced from PubChem (CID 24733705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).