N-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide

C21H24N4O5 — CID 23882818

IUPACN-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide
SMILESCN1CCN(C(=O)COc2ccc(N(C)C(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C21H24N4O5/c1-22-10-12-24(13-11-22)20(26)15-30-19-8-6-17(7-9-19)23(2)21(27)16-4-3-5-18(14-16)25(28)29/h3-9,14H,10-13,15H2,1-2H3
InChIKeyVXDYNUSCIWCHAS-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.02
Rot. Bonds6

About N-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide

N-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide (PubChem CID 23882818) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide
PubChem CID23882818
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC NameN-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide
SMILESCN1CCN(C(=O)COc2ccc(N(C)C(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C21H24N4O5/c1-22-10-12-24(13-11-22)20(26)15-30-19-8-6-17(7-9-19)23(2)21(27)16-4-3-5-18(14-16)25(28)29/h3-9,14H,10-13,15H2,1-2H3
InChIKeyVXDYNUSCIWCHAS-UHFFFAOYSA-N
XLogP2.02
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.02
H-Bond Donors ≤ 50
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

N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253438
N-(4-cyanophenyl)-N-methyl-3-nitrobenzamide
CID 62983456
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 32521070
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate
CID 7768777
2-[4-(methylamino)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 54909269
N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide
CID 46472990
N-methyl-3-nitro-N-pyrimidin-5-ylbenzamide
CID 69180461
N-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]benzenesulfonamide
CID 17247064
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 39566306
1-[4-[2-(2-hydroxyphenoxy)acetyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4739756
2-(3-methylphenoxy)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]ethanone
CID 1072097
2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 4733176

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide?
The IUPAC name of N-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide (CID 23882818) is N-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide is CN1CCN(C(=O)COc2ccc(N(C)C(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of N-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide?
The InChIKey is VXDYNUSCIWCHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-22-10-12-24(13-11-22)20(26)15-30-19-8-6-17(7-9-19)23(2)21(27)16-4-3-5-18(14-16)25(28)29/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of N-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide?
N-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide has a molecular weight of 412.45 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 23882818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).