ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate

C18H19N3O6 — CID 118047998

IUPACethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate
SMILESCCOC(=O)N(CCc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O6/c1-2-27-18(22)19(13-15-5-9-17(10-6-15)21(25)26)12-11-14-3-7-16(8-4-14)20(23)24/h3-10H,2,11-13H2,1H3
InChIKeyWFHKKZNHUFGGTQ-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.70
Rot. Bonds8

About ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate

ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate (PubChem CID 118047998) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate
PubChem CID118047998
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Nameethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate
SMILESCCOC(=O)N(CCc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N3O6/c1-2-27-18(22)19(13-15-5-9-17(10-6-15)21(25)26)12-11-14-3-7-16(8-4-14)20(23)24/h3-10H,2,11-13H2,1H3
InChIKeyWFHKKZNHUFGGTQ-UHFFFAOYSA-N
XLogP3.70
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate
CID 140568387
ethyl N-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate
CID 57361071
N-[(4-methoxyphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 10938001
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
ethyl N-[(4-aminophenyl)methyl]-N-propylcarbamate
CID 43459532
1-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-one
CID 90972444
nitro N-benzyl-N-(2-phenylethyl)carbamate
CID 175602568
(2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide
CID 66568438
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
N-[(4-nitrophenyl)methyl]butanehydrazide
CID 178067833
diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate
CID 10498116
ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate
CID 79037084

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate?
The IUPAC name of ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate (CID 118047998) is ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate.
What is the SMILES notation for ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate?
The canonical SMILES for ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate is CCOC(=O)N(CCc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate?
The InChIKey is WFHKKZNHUFGGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-2-27-18(22)19(13-15-5-9-17(10-6-15)21(25)26)12-11-14-3-7-16(8-4-14)20(23)24/h3-10H,2,11-13H2,1H3.
What are the key properties of ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate?
ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate has a molecular weight of 373.37 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 118047998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).