tert-butyl N-[2-(N-ethyl-2-nitroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate

C24H32N4O6 — CID 70848453

IUPACtert-butyl N-[2-(N-ethyl-2-nitroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate
SMILESCCN(CCN(C(=O)OC(C)(C)C)N(C)C(=O)OCc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H32N4O6/c1-6-26(20-14-10-11-15-21(20)28(31)32)16-17-27(23(30)34-24(2,3)4)25(5)22(29)33-18-19-12-8-7-9-13-19/h7-15H,6,16-18H2,1-5H3
InChIKeySBZZRRGJRXARBK-UHFFFAOYSA-N
MW472.54 g/mol
LogP4.84
Rot. Bonds8

About tert-butyl N-[2-(N-ethyl-2-nitroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate

tert-butyl N-[2-(N-ethyl-2-nitroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate (PubChem CID 70848453) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is tert-butyl N-[2-(N-ethyl-2-nitroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(N-ethyl-2-nitroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate
PubChem CID70848453
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Nametert-butyl N-[2-(N-ethyl-2-nitroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate
SMILESCCN(CCN(C(=O)OC(C)(C)C)N(C)C(=O)OCc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H32N4O6/c1-6-26(20-14-10-11-15-21(20)28(31)32)16-17-27(23(30)34-24(2,3)4)25(5)22(29)33-18-19-12-8-7-9-13-19/h7-15H,6,16-18H2,1-5H3
InChIKeySBZZRRGJRXARBK-UHFFFAOYSA-N
XLogP4.84
TPSA105.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.84
H-Bond Donors ≤ 50
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 N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate
CID 70870441
3-(N-ethyl-2-nitroanilino)propanoic acid
CID 61010889
benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate
CID 11794942
1-(N-ethyl-2-nitroanilino)propan-2-ol
CID 139729863
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 122596196
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate
CID 10644787
(2-nitrophenyl)-propylcarbamic acid
CID 175264471
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate
CID 10450911
tert-butyl N-[2-(aminomethyl)phenyl]-N-ethylcarbamate
CID 70071054
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(N-ethyl-2-nitroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate?
The IUPAC name of tert-butyl N-[2-(N-ethyl-2-nitroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate (CID 70848453) is tert-butyl N-[2-(N-ethyl-2-nitroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[2-(N-ethyl-2-nitroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[2-(N-ethyl-2-nitroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate is CCN(CCN(C(=O)OC(C)(C)C)N(C)C(=O)OCc1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-(N-ethyl-2-nitroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate?
The InChIKey is SBZZRRGJRXARBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O6/c1-6-26(20-14-10-11-15-21(20)28(31)32)16-17-27(23(30)34-24(2,3)4)25(5)22(29)33-18-19-12-8-7-9-13-19/h7-15H,6,16-18H2,1-5H3.
What are the key properties of tert-butyl N-[2-(N-ethyl-2-nitroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate?
tert-butyl N-[2-(N-ethyl-2-nitroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate has a molecular weight of 472.54 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(N-ethyl-2-nitroanilino)ethyl]-N-[methyl(phenylmethoxycarbonyl)amino]carbamate is sourced from PubChem (CID 70848453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).