[4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate

C22H28N4O4 — CID 174548750

IUPAC[4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2cccc(NCc3ccccc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H28N4O4/c1-22(2,3)21(27)30-25-14-12-24(13-15-25)19-11-7-10-18(20(19)26(28)29)23-16-17-8-5-4-6-9-17/h4-11,23H,12-16H2,1-3H3
InChIKeyLWSFBIUFRUALPZ-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.83
Rot. Bonds6

About [4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate

[4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174548750) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is [4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174548750
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name[4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2cccc(NCc3ccccc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H28N4O4/c1-22(2,3)21(27)30-25-14-12-24(13-15-25)19-11-7-10-18(20(19)26(28)29)23-16-17-8-5-4-6-9-17/h4-11,23H,12-16H2,1-3H3
InChIKeyLWSFBIUFRUALPZ-UHFFFAOYSA-N
XLogP3.83
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

CID 155646142
CID 155646142
3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80784770
3-[[2-(4-ethylpiperazin-1-yl)anilino]methyl]benzoic acid
CID 122029617
tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate
CID 175353189
[4-(benzylamino)-3-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26534621
[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174491489
N-benzyl-3-bromo-2-nitroaniline;ethane
CID 143390921
3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline
CID 80798609
[4-[5-(N-ethyl-3,5-dimethoxyanilino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174688273
1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol
CID 106674514
3-(3,3-dimethylpyrrolidin-1-yl)-N-ethyl-2-nitroaniline
CID 80854448
3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline
CID 133439770

Frequently Asked Questions

What is the IUPAC name of [4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate (CID 174548750) is [4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(c2cccc(NCc3ccccc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is LWSFBIUFRUALPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-22(2,3)21(27)30-25-14-12-24(13-15-25)19-11-7-10-18(20(19)26(28)29)23-16-17-8-5-4-6-9-17/h4-11,23H,12-16H2,1-3H3.
What are the key properties of [4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate?
[4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 412.49 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174548750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).