N-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide

C25H27N3O6 — CID 55719954

IUPACN-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H27N3O6/c1-31-22-13-17(15-26)4-6-20(22)32-12-2-3-24(29)28-10-8-18(9-11-28)25(30)27-19-5-7-21-23(14-19)34-16-33-21/h4-7,13-14,18H,2-3,8-12,16H2,1H3,(H,27,30)
InChIKeyKWHWGYPFFIAHEV-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.33
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide (PubChem CID 55719954) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide
PubChem CID55719954
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H27N3O6/c1-31-22-13-17(15-26)4-6-20(22)32-12-2-3-24(29)28-10-8-18(9-11-28)25(30)27-19-5-7-21-23(14-19)34-16-33-21/h4-7,13-14,18H,2-3,8-12,16H2,1H3,(H,27,30)
InChIKeyKWHWGYPFFIAHEV-UHFFFAOYSA-N
XLogP3.33
TPSA110.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-benzoylpiperidin-1-yl)-4-oxobutoxy]-3-methoxybenzonitrile
CID 55713245
1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 55779180
1-[2-(4-cyano-2-methoxyphenoxy)acetyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55808382
N-(1,3-benzodioxol-5-yl)-1-[2-(2,6-dichlorophenoxy)acetyl]piperidine-4-carboxamide
CID 17474650
4-(4-cyano-2-methoxyphenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 46469598
N-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide
CID 16575048
N-(1,3-benzodioxol-5-yl)-1-[2-(2-chlorophenoxy)acetyl]piperidine-4-carboxamide
CID 17466076
4-[4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 46471092
2-(4-cyano-2-methoxyphenoxy)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 16511665
N-(1,3-benzodioxol-5-yl)-1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 43057084
4-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutoxy]-3-methoxybenzonitrile
CID 55718497
N-(1,3-benzodioxol-5-yl)-1-(3-thiophen-2-ylpropanoyl)piperidine-4-carboxamide
CID 41411099

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide (CID 55719954) is N-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide is COc1cc(C#N)ccc1OCCCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide?
The InChIKey is KWHWGYPFFIAHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-31-22-13-17(15-26)4-6-20(22)32-12-2-3-24(29)28-10-8-18(9-11-28)25(30)27-19-5-7-21-23(14-19)34-16-33-21/h4-7,13-14,18H,2-3,8-12,16H2,1H3,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[4-(4-cyano-2-methoxyphenoxy)butanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 55719954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).