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

C22H31N5O5 — CID 55564684

IUPACN-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCN(CC(=O)N2CCCCC2C)CC1
InChIInChI=1S/C22H31N5O5/c1-16-6-3-4-9-26(16)20(28)15-24-10-12-25(13-11-24)22(30)17(2)23-21(29)18-7-5-8-19(14-18)27(31)32/h5,7-8,14,16-17H,3-4,6,9-13,15H2,1-2H3,(H,23,29)
InChIKeyKRIZTFSNSWLGRC-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.26
Rot. Bonds6

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

N-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 55564684) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID55564684
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC NameN-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCN(CC(=O)N2CCCCC2C)CC1
InChIInChI=1S/C22H31N5O5/c1-16-6-3-4-9-26(16)20(28)15-24-10-12-25(13-11-24)22(30)17(2)23-21(29)18-7-5-8-19(14-18)27(31)32/h5,7-8,14,16-17H,3-4,6,9-13,15H2,1-2H3,(H,23,29)
InChIKeyKRIZTFSNSWLGRC-UHFFFAOYSA-N
XLogP1.26
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.26
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'}

Analyze N-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide with MolForge

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Related Compounds

3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 55376068
N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 94825191
N-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373398
N-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119377800
3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 9226398
N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 112793006
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
N-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51147697
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269520
2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55563969
1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 55564136
N-[1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 78779296

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 55564684) is N-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCN(CC(=O)N2CCCCC2C)CC1.
What is the InChIKey of N-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is KRIZTFSNSWLGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-16-6-3-4-9-26(16)20(28)15-24-10-12-25(13-11-24)22(30)17(2)23-21(29)18-7-5-8-19(14-18)27(31)32/h5,7-8,14,16-17H,3-4,6,9-13,15H2,1-2H3,(H,23,29).
What are the key properties of N-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 445.52 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 55564684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).