4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide

C17H25N3O3 — CID 112973954

IUPAC4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCCOc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C17H25N3O3/c1-13-10-14(2)12-16(11-13)23-9-4-18-17(22)20-7-5-19(6-8-20)15(3)21/h10-12H,4-9H2,1-3H3,(H,18,22)
InChIKeyRLRCAWPPTWRUJJ-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.56
Rot. Bonds4

About 4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide

4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide (PubChem CID 112973954) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide
PubChem CID112973954
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCCOc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C17H25N3O3/c1-13-10-14(2)12-16(11-13)23-9-4-18-17(22)20-7-5-19(6-8-20)15(3)21/h10-12H,4-9H2,1-3H3,(H,18,22)
InChIKeyRLRCAWPPTWRUJJ-UHFFFAOYSA-N
XLogP1.56
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
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
(3S)-N-[2-(3,5-dimethylphenoxy)ethyl]-3-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide
CID 97238091
N-[2-(4-methylphenoxy)ethyl]azepane-1-carboxamide
CID 112970074
N-[2-(3,5-dimethoxyphenoxy)ethyl]piperidine-1-carboxamide
CID 112975604
N-[2-(4-methoxyphenoxy)ethyl]-4-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113110280
2-[2-(3,5-dimethylphenoxy)ethylamino]-2-oxoacetic acid
CID 82129666
4-acetyl-N-[2-(2-ethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112971649
4-(2-hydroxyphenyl)-N-[2-(3-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 38151158
4-(4-fluorophenyl)-N-[2-(3-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 112969930
4-acetyl-N-[2-(2-bromophenoxy)ethyl]piperazine-1-carboxamide
CID 112971029
methyl 4-[3-(4-methylphenoxy)propylcarbamoyl]piperazine-1-carboxylate
CID 108881529
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-phenylpiperazine-1-carboxamide
CID 112977176

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide (CID 112973954) is 4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide is CC(=O)N1CCN(C(=O)NCCOc2cc(C)cc(C)c2)CC1.
What is the InChIKey of 4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide?
The InChIKey is RLRCAWPPTWRUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13-10-14(2)12-16(11-13)23-9-4-18-17(22)20-7-5-19(6-8-20)15(3)21/h10-12H,4-9H2,1-3H3,(H,18,22).
What are the key properties of 4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide?
4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide has a molecular weight of 319.40 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 112973954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).