4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid

C23H28N4O6 — CID 174372630

IUPAC4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(NCc3ccc(C(=O)O)cc3[N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H28N4O6/c1-23(2,3)33-22(30)26-11-9-25(10-12-26)19-6-4-5-18(14-19)24-15-17-8-7-16(21(28)29)13-20(17)27(31)32/h4-8,13-14,24H,9-12,15H2,1-3H3,(H,28,29)
InChIKeyVTAZVRAWIGNGFU-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.96
Rot. Bonds6

About 4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid

4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid (PubChem CID 174372630) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid
PubChem CID174372630
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(NCc3ccc(C(=O)O)cc3[N+](=O)[O-])c2)CC1
InChIInChI=1S/C23H28N4O6/c1-23(2,3)33-22(30)26-11-9-25(10-12-26)19-6-4-5-18(14-19)24-15-17-8-7-16(21(28)29)13-20(17)27(31)32/h4-8,13-14,24H,9-12,15H2,1-3H3,(H,28,29)
InChIKeyVTAZVRAWIGNGFU-UHFFFAOYSA-N
XLogP3.96
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
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'}

Analyze 4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid with MolForge

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Related Compounds

tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
CID 166571535
tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate
CID 154638087
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 11632794
tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162647853
tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate
CID 155669793

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid?
The IUPAC name of 4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid (CID 174372630) is 4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid is CC(C)(C)OC(=O)N1CCN(c2cccc(NCc3ccc(C(=O)O)cc3[N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid?
The InChIKey is VTAZVRAWIGNGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-23(2,3)33-22(30)26-11-9-25(10-12-26)19-6-4-5-18(14-19)24-15-17-8-7-16(21(28)29)13-20(17)27(31)32/h4-8,13-14,24H,9-12,15H2,1-3H3,(H,28,29).
What are the key properties of 4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid?
4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid has a molecular weight of 456.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]methyl]-3-nitrobenzoic acid is sourced from PubChem (CID 174372630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).