1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone

C21H32N4O3 — CID 60505162

IUPAC1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
SMILESCC1CC(C)CN(C(=O)CN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C21H32N4O3/c1-17-13-18(2)15-24(14-17)21(26)16-23-11-9-22(10-12-23)8-7-19-3-5-20(6-4-19)25(27)28/h3-6,17-18H,7-16H2,1-2H3
InChIKeySUBWZQGRUWSTHI-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.26
Rot. Bonds6

About 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone

1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone (PubChem CID 60505162) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
PubChem CID60505162
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
SMILESCC1CC(C)CN(C(=O)CN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)C1
InChIInChI=1S/C21H32N4O3/c1-17-13-18(2)15-24(14-17)21(26)16-23-11-9-22(10-12-23)8-7-19-3-5-20(6-4-19)25(27)28/h3-6,17-18H,7-16H2,1-2H3
InChIKeySUBWZQGRUWSTHI-UHFFFAOYSA-N
XLogP2.26
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-5-methylpiperidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 79992733
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
CID 95761889
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 67513412
4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid
CID 114426826
1-(4-methylpiperidin-1-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 134032072
azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone
CID 55828744
N-methyl-1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 119923248
2-cyclopropyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
CID 86694464
1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119907439
2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 172639804
(2,5-dimethylfuran-3-yl)-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]methanone
CID 55848991

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone (CID 60505162) is 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone is CC1CC(C)CN(C(=O)CN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)C1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone?
The InChIKey is SUBWZQGRUWSTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-17-13-18(2)15-24(14-17)21(26)16-23-11-9-22(10-12-23)8-7-19-3-5-20(6-4-19)25(27)28/h3-6,17-18H,7-16H2,1-2H3.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone?
1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone has a molecular weight of 388.51 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 60505162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).