[4-[5-(N-ethyl-3,5-dimethoxyanilino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate

C25H34N4O6 — CID 174688273

IUPAC[4-[5-(N-ethyl-3,5-dimethoxyanilino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCCN(c1cc(OC)cc(OC)c1)c1ccc([N+](=O)[O-])c(N2CCN(OC(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C25H34N4O6/c1-7-28(19-14-20(33-5)17-21(15-19)34-6)18-8-9-22(29(31)32)23(16-18)26-10-12-27(13-11-26)35-24(30)25(2,3)4/h8-9,14-17H,7,10-13H2,1-6H3
InChIKeyVBDVBFCEMANUKZ-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.40
Rot. Bonds8

About [4-[5-(N-ethyl-3,5-dimethoxyanilino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate

[4-[5-(N-ethyl-3,5-dimethoxyanilino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174688273) has the molecular formula C25H34N4O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is [4-[5-(N-ethyl-3,5-dimethoxyanilino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[5-(N-ethyl-3,5-dimethoxyanilino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174688273
Molecular FormulaC25H34N4O6
Molecular Weight486.57 g/mol
Exact Mass486.25
IUPAC Name[4-[5-(N-ethyl-3,5-dimethoxyanilino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCCN(c1cc(OC)cc(OC)c1)c1ccc([N+](=O)[O-])c(N2CCN(OC(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C25H34N4O6/c1-7-28(19-14-20(33-5)17-21(15-19)34-6)18-8-9-22(29(31)32)23(16-18)26-10-12-27(13-11-26)35-24(30)25(2,3)4/h8-9,14-17H,7,10-13H2,1-6H3
InChIKeyVBDVBFCEMANUKZ-UHFFFAOYSA-N
XLogP4.40
TPSA97.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174548750
N-(3,5-dimethoxyphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7409582
(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2942927
[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174491489
N-ethyl-N-(4-methoxy-2,6-dinitrophenyl)hydroxylamine
CID 87512299
methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate
CID 79033589
1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol
CID 79389692
(4-tert-butylphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2952451
3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid
CID 82768863
1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133373587
2-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-4-[ethyl(methyl)amino]-6-(3-methoxyphenyl)pyridazin-3-one
CID 69162237
tert-butyl N-ethyl-N-(3-fluoro-4-nitrophenyl)carbamate
CID 125115881

Frequently Asked Questions

What is the IUPAC name of [4-[5-(N-ethyl-3,5-dimethoxyanilino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[5-(N-ethyl-3,5-dimethoxyanilino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate (CID 174688273) is [4-[5-(N-ethyl-3,5-dimethoxyanilino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[5-(N-ethyl-3,5-dimethoxyanilino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[5-(N-ethyl-3,5-dimethoxyanilino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate is CCN(c1cc(OC)cc(OC)c1)c1ccc([N+](=O)[O-])c(N2CCN(OC(=O)C(C)(C)C)CC2)c1.
What is the InChIKey of [4-[5-(N-ethyl-3,5-dimethoxyanilino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is VBDVBFCEMANUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O6/c1-7-28(19-14-20(33-5)17-21(15-19)34-6)18-8-9-22(29(31)32)23(16-18)26-10-12-27(13-11-26)35-24(30)25(2,3)4/h8-9,14-17H,7,10-13H2,1-6H3.
What are the key properties of [4-[5-(N-ethyl-3,5-dimethoxyanilino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate?
[4-[5-(N-ethyl-3,5-dimethoxyanilino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 486.57 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(N-ethyl-3,5-dimethoxyanilino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174688273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).