3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid

C16H24N2O3 — CID 90345091

IUPAC3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CC(C)N1CCOCc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-13-10-17(16(19)20)11-14(2)18(13)8-9-21-12-15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,19,20)
InChIKeyPFEJWOWJYPGPAE-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.28
Rot. Bonds5

About 3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid

3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid (PubChem CID 90345091) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid
PubChem CID90345091
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CC(C)N1CCOCc1ccccc1
InChIInChI=1S/C16H24N2O3/c1-13-10-17(16(19)20)11-14(2)18(13)8-9-21-12-15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,19,20)
InChIKeyPFEJWOWJYPGPAE-UHFFFAOYSA-N
XLogP2.28
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.28
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

(3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170434369
1-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110393954
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 110354446
1-[(3S,5R)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 97023983
3-methyl-2-nitroso-1-(2-phenylmethoxyethyl)azetidine
CID 134504603
ethyl 4-benzyl-3,5-dimethylpiperazine-1-carboxylate
CID 110393902
4-(2-methoxyethyl)-3,5-dimethyl-N-phenylpiperazine-1-carboxamide
CID 110290209
[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 110658291
(3,5-dimethoxyphenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone
CID 110393968
1-(4-benzyl-3,5-dimethylpiperazin-1-yl)propan-1-one
CID 110393858
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3,3-diphenylpropan-1-one
CID 110290192
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid (CID 90345091) is 3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid is CC1CN(C(=O)O)CC(C)N1CCOCc1ccccc1.
What is the InChIKey of 3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid?
The InChIKey is PFEJWOWJYPGPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-13-10-17(16(19)20)11-14(2)18(13)8-9-21-12-15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H,19,20).
What are the key properties of 3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid?
3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid has a molecular weight of 292.38 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 90345091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).