methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate

C21H22N4O6 — CID 3536853

IUPACmethyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(C(C)=O)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22N4O6/c1-14(26)15-3-6-17(7-4-15)22-21(28)24-11-9-23(10-12-24)18-8-5-16(20(27)31-2)13-19(18)25(29)30/h3-8,13H,9-12H2,1-2H3,(H,22,28)
InChIKeyUIVJKZLYSSJMGW-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.94
Rot. Bonds5

About methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate

methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate (PubChem CID 3536853) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate
PubChem CID3536853
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Namemethyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(C(C)=O)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22N4O6/c1-14(26)15-3-6-17(7-4-15)22-21(28)24-11-9-23(10-12-24)18-8-5-16(20(27)31-2)13-19(18)25(29)30/h3-8,13H,9-12H2,1-2H3,(H,22,28)
InChIKeyUIVJKZLYSSJMGW-UHFFFAOYSA-N
XLogP2.94
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.94
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

tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
4-(4-chloro-2-nitrophenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55411358
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 2765770
4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088
N-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2946986
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate (CID 3536853) is methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate is COC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(C(C)=O)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate?
The InChIKey is UIVJKZLYSSJMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-14(26)15-3-6-17(7-4-15)22-21(28)24-11-9-23(10-12-24)18-8-5-16(20(27)31-2)13-19(18)25(29)30/h3-8,13H,9-12H2,1-2H3,(H,22,28).
What are the key properties of methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate?
methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate has a molecular weight of 426.43 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 3536853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).