[3-benzyl-2-(methylaminomethyl)-4-nitrobenzoyl] 3-benzyl-2-(methylaminomethyl)-4-nitrobenzoate

C32H30N4O7 — CID 154637217

IUPAC[3-benzyl-2-(methylaminomethyl)-4-nitrobenzoyl] 3-benzyl-2-(methylaminomethyl)-4-nitrobenzoate
SMILESCNCc1c(C(=O)OC(=O)c2ccc([N+](=O)[O-])c(Cc3ccccc3)c2CNC)ccc([N+](=O)[O-])c1Cc1ccccc1
InChIInChI=1S/C32H30N4O7/c1-33-19-27-23(13-15-29(35(39)40)25(27)17-21-9-5-3-6-10-21)31(37)43-32(38)24-14-16-30(36(41)42)26(28(24)20-34-2)18-22-11-7-4-8-12-22/h3-16,33-34H,17-20H2,1-2H3
InChIKeyYJLVMDDIKOEUGA-UHFFFAOYSA-N
MW582.61 g/mol
LogP5.12
Rot. Bonds12

About [3-benzyl-2-(methylaminomethyl)-4-nitrobenzoyl] 3-benzyl-2-(methylaminomethyl)-4-nitrobenzoate

[3-benzyl-2-(methylaminomethyl)-4-nitrobenzoyl] 3-benzyl-2-(methylaminomethyl)-4-nitrobenzoate (PubChem CID 154637217) has the molecular formula C32H30N4O7 and a molecular weight of 582.61 g/mol. Its IUPAC name is [3-benzyl-2-(methylaminomethyl)-4-nitrobenzoyl] 3-benzyl-2-(methylaminomethyl)-4-nitrobenzoate.

Molecular Properties

Compound Name[3-benzyl-2-(methylaminomethyl)-4-nitrobenzoyl] 3-benzyl-2-(methylaminomethyl)-4-nitrobenzoate
PubChem CID154637217
Molecular FormulaC32H30N4O7
Molecular Weight582.61 g/mol
Exact Mass582.21
IUPAC Name[3-benzyl-2-(methylaminomethyl)-4-nitrobenzoyl] 3-benzyl-2-(methylaminomethyl)-4-nitrobenzoate
SMILESCNCc1c(C(=O)OC(=O)c2ccc([N+](=O)[O-])c(Cc3ccccc3)c2CNC)ccc([N+](=O)[O-])c1Cc1ccccc1
InChIInChI=1S/C32H30N4O7/c1-33-19-27-23(13-15-29(35(39)40)25(27)17-21-9-5-3-6-10-21)31(37)43-32(38)24-14-16-30(36(41)42)26(28(24)20-34-2)18-22-11-7-4-8-12-22/h3-16,33-34H,17-20H2,1-2H3
InChIKeyYJLVMDDIKOEUGA-UHFFFAOYSA-N
XLogP5.12
TPSA153.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-3-methyl-4-nitrobenzoic acid
CID 22321881
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
2-benzyl-6-methyl-3-nitrobenzaldehyde
CID 58374389
benzoyl 2,5-dinitrobenzoate
CID 134916365
(2-ethyl-3-nitrobenzoyl) 2-chloropyridine-3-carboxylate
CID 174991770
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate
CID 1473503
[2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate
CID 2619575
4-benzyl-3-methyl-5-nitro-2H-indazole
CID 141012681
2-(methylamino)-1-(2-nitrophenyl)ethanone
CID 23083587
methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate
CID 86687927
(2-nitrobenzoyl) 2-(hydroxyamino)benzoate
CID 175536573

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-2-(methylaminomethyl)-4-nitrobenzoyl] 3-benzyl-2-(methylaminomethyl)-4-nitrobenzoate?
The IUPAC name of [3-benzyl-2-(methylaminomethyl)-4-nitrobenzoyl] 3-benzyl-2-(methylaminomethyl)-4-nitrobenzoate (CID 154637217) is [3-benzyl-2-(methylaminomethyl)-4-nitrobenzoyl] 3-benzyl-2-(methylaminomethyl)-4-nitrobenzoate.
What is the SMILES notation for [3-benzyl-2-(methylaminomethyl)-4-nitrobenzoyl] 3-benzyl-2-(methylaminomethyl)-4-nitrobenzoate?
The canonical SMILES for [3-benzyl-2-(methylaminomethyl)-4-nitrobenzoyl] 3-benzyl-2-(methylaminomethyl)-4-nitrobenzoate is CNCc1c(C(=O)OC(=O)c2ccc([N+](=O)[O-])c(Cc3ccccc3)c2CNC)ccc([N+](=O)[O-])c1Cc1ccccc1.
What is the InChIKey of [3-benzyl-2-(methylaminomethyl)-4-nitrobenzoyl] 3-benzyl-2-(methylaminomethyl)-4-nitrobenzoate?
The InChIKey is YJLVMDDIKOEUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O7/c1-33-19-27-23(13-15-29(35(39)40)25(27)17-21-9-5-3-6-10-21)31(37)43-32(38)24-14-16-30(36(41)42)26(28(24)20-34-2)18-22-11-7-4-8-12-22/h3-16,33-34H,17-20H2,1-2H3.
What are the key properties of [3-benzyl-2-(methylaminomethyl)-4-nitrobenzoyl] 3-benzyl-2-(methylaminomethyl)-4-nitrobenzoate?
[3-benzyl-2-(methylaminomethyl)-4-nitrobenzoyl] 3-benzyl-2-(methylaminomethyl)-4-nitrobenzoate has a molecular weight of 582.61 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-2-(methylaminomethyl)-4-nitrobenzoyl] 3-benzyl-2-(methylaminomethyl)-4-nitrobenzoate is sourced from PubChem (CID 154637217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).