(3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide

C18H28N2O3 — CID 97238091

IUPAC(3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide
SMILESCc1cc(C)cc(OCCNC(=O)N2CCC[C@H]([C@H](C)O)C2)c1
InChIInChI=1S/C18H28N2O3/c1-13-9-14(2)11-17(10-13)23-8-6-19-18(22)20-7-4-5-16(12-20)15(3)21/h9-11,15-16,21H,4-8,12H2,1-3H3,(H,19,22)/t15-,16-/m0/s1
InChIKeyKDKATPKCAIOYPU-HOTGVXAUSA-N
MW320.43 g/mol
LogP2.48
Rot. Bonds5

About (3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide

(3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide (PubChem CID 97238091) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide
PubChem CID97238091
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide
SMILESCc1cc(C)cc(OCCNC(=O)N2CCC[C@H]([C@H](C)O)C2)c1
InChIInChI=1S/C18H28N2O3/c1-13-9-14(2)11-17(10-13)23-8-6-19-18(22)20-7-4-5-16(12-20)15(3)21/h9-11,15-16,21H,4-8,12H2,1-3H3,(H,19,22)/t15-,16-/m0/s1
InChIKeyKDKATPKCAIOYPU-HOTGVXAUSA-N
XLogP2.48
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,5-dimethylphenoxy)ethyl]-3,5-dimethylpiperidine-1-carboxamide
CID 60577700
4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112973954
(3R)-N-[2-(3,5-dichlorophenyl)ethyl]-3-[(1R)-1-hydroxyethyl]piperidine-1-carboxamide
CID 97238094
(3S)-3-[(1S)-1-hydroxyethyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-1-carboxamide
CID 97238079
N-[2-(4-chlorophenoxy)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111437978
1-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122006872
N-[2-(4-chlorophenyl)sulfanylethyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide
CID 75386473
N-[(3-cyclopentyloxyphenyl)methyl]-3-(1-hydroxyethyl)piperidine-1-carboxamide
CID 84591482
N-[2-(3,5-dimethylphenoxy)ethyl]-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-methylacetamide
CID 110020096
N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide
CID 112970074
N-[2-(3,5-dimethylphenoxy)ethyl]cyclohexanecarboxamide
CID 2994102
N-[2-(3,5-dimethoxyphenoxy)ethyl]piperidine-1-carboxamide
CID 112975604

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide (CID 97238091) is (3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide is Cc1cc(C)cc(OCCNC(=O)N2CCC[C@H]([C@H](C)O)C2)c1.
What is the InChIKey of (3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide?
The InChIKey is KDKATPKCAIOYPU-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13-9-14(2)11-17(10-13)23-8-6-19-18(22)20-7-4-5-16(12-20)15(3)21/h9-11,15-16,21H,4-8,12H2,1-3H3,(H,19,22)/t15-,16-/m0/s1.
What are the key properties of (3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide?
(3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide has a molecular weight of 320.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide is sourced from PubChem (CID 97238091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).