5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)pentanamide;4-fluorobenzaldehyde

C28H39FN2O3 — CID 142457626

IUPAC5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)pentanamide;4-fluorobenzaldehyde
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NC2CCN(C)CC2)c1.O=Cc1ccc(F)cc1
InChIInChI=1S/C21H34N2O2.C7H5FO/c1-16-7-8-17(2)19(15-16)25-14-6-11-21(3,4)20(24)22-18-9-12-23(5)13-10-18;8-7-3-1-6(5-9)2-4-7/h7-8,15,18H,6,9-14H2,1-5H3,(H,22,24);1-5H
InChIKeySWPHREGKKKWTLN-UHFFFAOYSA-N
MW470.63 g/mol
LogP5.34
Rot. Bonds8

About 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)pentanamide;4-fluorobenzaldehyde

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)pentanamide;4-fluorobenzaldehyde (PubChem CID 142457626) has the molecular formula C28H39FN2O3 and a molecular weight of 470.63 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)pentanamide;4-fluorobenzaldehyde.

Molecular Properties

Compound Name5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)pentanamide;4-fluorobenzaldehyde
PubChem CID142457626
Molecular FormulaC28H39FN2O3
Molecular Weight470.63 g/mol
Exact Mass470.29
IUPAC Name5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)pentanamide;4-fluorobenzaldehyde
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NC2CCN(C)CC2)c1.O=Cc1ccc(F)cc1
InChIInChI=1S/C21H34N2O2.C7H5FO/c1-16-7-8-17(2)19(15-16)25-14-6-11-21(3,4)20(24)22-18-9-12-23(5)13-10-18;8-7-3-1-6(5-9)2-4-7/h7-8,15,18H,6,9-14H2,1-5H3,(H,22,24);1-5H
InChIKeySWPHREGKKKWTLN-UHFFFAOYSA-N
XLogP5.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.63
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzylpiperidin-4-yl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 151616456
N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 142458019
N-[1-[3,4-bis(ethenyl)benzoyl]piperidin-4-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 142457535
N-[4-[(5-chloro-3-pyridinyl)oxy]cyclohexyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 175209525
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidin-4-yl]pentanamide
CID 142457488
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886
5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 54784533
5-(2,5-dimethylphenoxy)-N-(3-fluorophenyl)-2,2-dimethylpentanamide
CID 54788669
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-propylpentanamide
CID 54783506
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide
CID 54783992
5-(2,5-dimethylphenoxy)-N'-hexanoyl-2,2-dimethylpentanehydrazide
CID 54784103

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)pentanamide;4-fluorobenzaldehyde?
The IUPAC name of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)pentanamide;4-fluorobenzaldehyde (CID 142457626) is 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)pentanamide;4-fluorobenzaldehyde.
What is the SMILES notation for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)pentanamide;4-fluorobenzaldehyde?
The canonical SMILES for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)pentanamide;4-fluorobenzaldehyde is Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC2CCN(C)CC2)c1.O=Cc1ccc(F)cc1.
What is the InChIKey of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)pentanamide;4-fluorobenzaldehyde?
The InChIKey is SWPHREGKKKWTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2.C7H5FO/c1-16-7-8-17(2)19(15-16)25-14-6-11-21(3,4)20(24)22-18-9-12-23(5)13-10-18;8-7-3-1-6(5-9)2-4-7/h7-8,15,18H,6,9-14H2,1-5H3,(H,22,24);1-5H.
What are the key properties of 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)pentanamide;4-fluorobenzaldehyde?
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)pentanamide;4-fluorobenzaldehyde has a molecular weight of 470.63 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(1-methylpiperidin-4-yl)pentanamide;4-fluorobenzaldehyde is sourced from PubChem (CID 142457626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).