4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide

C19H27N5O4 — CID 42949556

IUPAC4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
SMILESCC1CCCCN1C(=O)CN1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H27N5O4/c1-14-4-2-3-7-23(14)18(25)13-21-8-10-22(11-9-21)16-6-5-15(19(20)26)12-17(16)24(27)28/h5-6,12,14H,2-4,7-11,13H2,1H3,(H2,20,26)
InChIKeyZWQGBALCCRWERI-UHFFFAOYSA-N
MW389.46 g/mol
LogP1.22
Rot. Bonds5

About 4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide

4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide (PubChem CID 42949556) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
PubChem CID42949556
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Name4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
SMILESCC1CCCCN1C(=O)CN1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H27N5O4/c1-14-4-2-3-7-23(14)18(25)13-21-8-10-22(11-9-21)16-6-5-15(19(20)26)12-17(16)24(27)28/h5-6,12,14H,2-4,7-11,13H2,1H3,(H2,20,26)
InChIKeyZWQGBALCCRWERI-UHFFFAOYSA-N
XLogP1.22
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 95157459
1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone
CID 42949561
2-[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55564135
4-[[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]benzamide
CID 55566365
4-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 36731145
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55774347
2-[4-(2-methylphenyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 92987749
4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
CID 62547613
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378943
4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 35919851
4-(4-formylpiperidin-1-yl)-3-nitrobenzamide
CID 62664330

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide?
The IUPAC name of 4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide (CID 42949556) is 4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide?
The canonical SMILES for 4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide is CC1CCCCN1C(=O)CN1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide?
The InChIKey is ZWQGBALCCRWERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-14-4-2-3-7-23(14)18(25)13-21-8-10-22(11-9-21)16-6-5-15(19(20)26)12-17(16)24(27)28/h5-6,12,14H,2-4,7-11,13H2,1H3,(H2,20,26).
What are the key properties of 4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide?
4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide has a molecular weight of 389.46 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 42949556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).