phenyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetate

C18H27N3O2 — CID 58136138

IUPACphenyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetate
SMILESCN1CCC(N2CCN(CC(=O)Oc3ccccc3)CC2)CC1
InChIInChI=1S/C18H27N3O2/c1-19-9-7-16(8-10-19)21-13-11-20(12-14-21)15-18(22)23-17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3
InChIKeyKTFDMDRMKNNORQ-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.30
Rot. Bonds4

About phenyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetate

phenyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetate (PubChem CID 58136138) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is phenyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namephenyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetate
PubChem CID58136138
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Namephenyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetate
SMILESCN1CCC(N2CCN(CC(=O)Oc3ccccc3)CC2)CC1
InChIInChI=1S/C18H27N3O2/c1-19-9-7-16(8-10-19)21-13-11-20(12-14-21)15-18(22)23-17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3
InChIKeyKTFDMDRMKNNORQ-UHFFFAOYSA-N
XLogP1.30
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze phenyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 2-[4-(2-phenoxyethyl)piperazin-1-yl]acetate
CID 59382148
phenyl 2-(3-bromo-4-methylpiperazin-1-yl)acetate
CID 146272538
butyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;trihydrochloride
CID 140563419
N-benzyl-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 110874461
phenyl 4-cyclopentylpiperazine-1-carboxylate
CID 60745355
ethyl 2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]acetate;ethyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate;dihydrate
CID 159626806
phenyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 8765517
3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67493261
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]acetic acid
CID 56701450
methyl 2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetate
CID 69424198
[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 29185356

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetate?
The IUPAC name of phenyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetate (CID 58136138) is phenyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetate.
What is the SMILES notation for phenyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetate?
The canonical SMILES for phenyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetate is CN1CCC(N2CCN(CC(=O)Oc3ccccc3)CC2)CC1.
What is the InChIKey of phenyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetate?
The InChIKey is KTFDMDRMKNNORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-19-9-7-16(8-10-19)21-13-11-20(12-14-21)15-18(22)23-17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3.
What are the key properties of phenyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetate?
phenyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetate has a molecular weight of 317.43 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetate is sourced from PubChem (CID 58136138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).