1-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone

C21H31N3O2 — CID 113003721

IUPAC1-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCCN1CCN(C(=O)C2CCN(C(=O)Cc3cccc(C)c3)CC2)CC1
InChIInChI=1S/C21H31N3O2/c1-3-22-11-13-24(14-12-22)21(26)19-7-9-23(10-8-19)20(25)16-18-6-4-5-17(2)15-18/h4-6,15,19H,3,7-14,16H2,1-2H3
InChIKeyNMJFISYRYIHUMU-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.94
Rot. Bonds4

About 1-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone

1-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone (PubChem CID 113003721) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
PubChem CID113003721
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCCN1CCN(C(=O)C2CCN(C(=O)Cc3cccc(C)c3)CC2)CC1
InChIInChI=1S/C21H31N3O2/c1-3-22-11-13-24(14-12-22)21(26)19-7-9-23(10-8-19)20(25)16-18-6-4-5-17(2)15-18/h4-6,15,19H,3,7-14,16H2,1-2H3
InChIKeyNMJFISYRYIHUMU-UHFFFAOYSA-N
XLogP1.94
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818726
2-(3-methylphenyl)-1-(4-propylpiperazin-1-yl)ethanone
CID 6469987
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
N-benzyl-N-ethyl-1-[2-(3-methylphenyl)acetyl]piperidine-4-carboxamide
CID 113004413
1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 80677729
N-methyl-1-[2-(3-methylphenyl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 113006248
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone;hydrochloride
CID 91659501
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113074118
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636
N-cycloheptyl-1-[2-(3-methylphenyl)acetyl]piperidine-4-carboxamide
CID 113005452
N-(4-tert-butylphenyl)-1-[2-(3-methylphenyl)acetyl]piperidine-4-carboxamide
CID 113006994

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone (CID 113003721) is 1-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone is CCN1CCN(C(=O)C2CCN(C(=O)Cc3cccc(C)c3)CC2)CC1.
What is the InChIKey of 1-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is NMJFISYRYIHUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-3-22-11-13-24(14-12-22)21(26)19-7-9-23(10-8-19)20(25)16-18-6-4-5-17(2)15-18/h4-6,15,19H,3,7-14,16H2,1-2H3.
What are the key properties of 1-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone?
1-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 357.50 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 113003721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).