1-[3-(3,5-dimethylphenoxy)propyl]piperidin-1-ium-4-carboxamide

C17H27N2O2+ — CID 9443317

IUPAC1-[3-(3,5-dimethylphenoxy)propyl]piperidin-1-ium-4-carboxamide
SMILESCc1cc(C)cc(OCCC[NH+]2CCC(C(N)=O)CC2)c1
InChIInChI=1S/C17H26N2O2/c1-13-10-14(2)12-16(11-13)21-9-3-6-19-7-4-15(5-8-19)17(18)20/h10-12,15H,3-9H2,1-2H3,(H2,18,20)/p+1
InChIKeyPWPYSXCJAUPBFG-UHFFFAOYSA-O
MW291.41 g/mol
LogP0.85
Rot. Bonds6

About 1-[3-(3,5-dimethylphenoxy)propyl]piperidin-1-ium-4-carboxamide

1-[3-(3,5-dimethylphenoxy)propyl]piperidin-1-ium-4-carboxamide (PubChem CID 9443317) has the molecular formula C17H27N2O2+ and a molecular weight of 291.41 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylphenoxy)propyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylphenoxy)propyl]piperidin-1-ium-4-carboxamide
PubChem CID9443317
Molecular FormulaC17H27N2O2+
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC Name1-[3-(3,5-dimethylphenoxy)propyl]piperidin-1-ium-4-carboxamide
SMILESCc1cc(C)cc(OCCC[NH+]2CCC(C(N)=O)CC2)c1
InChIInChI=1S/C17H26N2O2/c1-13-10-14(2)12-16(11-13)21-9-3-6-19-7-4-15(5-8-19)17(18)20/h10-12,15H,3-9H2,1-2H3,(H2,18,20)/p+1
InChIKeyPWPYSXCJAUPBFG-UHFFFAOYSA-O
XLogP0.85
TPSA56.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methylphenoxy)ethyl]piperidin-1-ium-4-carboxamide
CID 9442889
1-[4-(3,5-dimethylphenoxy)butyl]pyrrolidin-1-ium
CID 2246495
1-pentylpiperidin-1-ium-4-carboxamide
CID 86308802
1-cyclopentyl-3-(3,5-dimethylphenoxy)propan-1-one
CID 39349318
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate
CID 2843530
2-[2-(3,5-dimethylphenoxy)ethyl]-1,3-dioxane
CID 66475162
N-[2-(3,5-dimethylphenoxy)ethyl]cyclohexanecarboxamide
CID 2994102
(3S)-3-methyl-1-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]piperidin-1-ium
CID 2181743
1-butoxy-3,5-dimethylbenzene;methanamine
CID 142103581
1-(3-amino-5-propoxyphenyl)piperidine-4-carboxamide
CID 80725596
(3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid
CID 93048534

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylphenoxy)propyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[3-(3,5-dimethylphenoxy)propyl]piperidin-1-ium-4-carboxamide (CID 9443317) is 1-[3-(3,5-dimethylphenoxy)propyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[3-(3,5-dimethylphenoxy)propyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[3-(3,5-dimethylphenoxy)propyl]piperidin-1-ium-4-carboxamide is Cc1cc(C)cc(OCCC[NH+]2CCC(C(N)=O)CC2)c1.
What is the InChIKey of 1-[3-(3,5-dimethylphenoxy)propyl]piperidin-1-ium-4-carboxamide?
The InChIKey is PWPYSXCJAUPBFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O2/c1-13-10-14(2)12-16(11-13)21-9-3-6-19-7-4-15(5-8-19)17(18)20/h10-12,15H,3-9H2,1-2H3,(H2,18,20)/p+1.
What are the key properties of 1-[3-(3,5-dimethylphenoxy)propyl]piperidin-1-ium-4-carboxamide?
1-[3-(3,5-dimethylphenoxy)propyl]piperidin-1-ium-4-carboxamide has a molecular weight of 291.41 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylphenoxy)propyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9443317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).