2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

C19H28N4O4 — CID 86825172

IUPAC2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CC1CCCCO1
InChIInChI=1S/C19H28N4O4/c1-20(14-18-4-2-3-13-27-18)15-19(24)22-11-9-21(10-12-22)16-5-7-17(8-6-16)23(25)26/h5-8,18H,2-4,9-15H2,1H3
InChIKeyDWVMHWXIFLYJII-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.74
Rot. Bonds6

About 2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 86825172) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID86825172
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CC1CCCCO1
InChIInChI=1S/C19H28N4O4/c1-20(14-18-4-2-3-13-27-18)15-19(24)22-11-9-21(10-12-22)16-5-7-17(8-6-16)23(25)26/h5-8,18H,2-4,9-15H2,1H3
InChIKeyDWVMHWXIFLYJII-UHFFFAOYSA-N
XLogP1.74
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(oxolan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 60565287
N-(2-methyl-5-nitrophenyl)-2-[methyl(oxan-2-ylmethyl)amino]acetamide
CID 86825215
[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2861887
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[methyl(oxan-2-ylmethyl)amino]ethanone
CID 86825071
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55405518
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-methylamino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 46261394
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 30702418
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
CID 68508509
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 86825172) is 2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is CN(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CC1CCCCO1.
What is the InChIKey of 2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is DWVMHWXIFLYJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-20(14-18-4-2-3-13-27-18)15-19(24)22-11-9-21(10-12-22)16-5-7-17(8-6-16)23(25)26/h5-8,18H,2-4,9-15H2,1H3.
What are the key properties of 2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 376.46 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(oxan-2-ylmethyl)amino]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 86825172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).