benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate

C24H22FN3O6 — CID 134489838

IUPACbenzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate
SMILESCCOC(=O)Nc1ccc(N(Cc2ccc(F)cc2)C(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H22FN3O6/c1-2-33-23(29)26-21-13-12-20(14-22(21)28(31)32)27(15-17-8-10-19(25)11-9-17)24(30)34-16-18-6-4-3-5-7-18/h3-14H,2,15-16H2,1H3,(H,26,29)
InChIKeyZLXQRRIYGISJET-UHFFFAOYSA-N
MW467.45 g/mol
LogP5.65
Rot. Bonds8

About benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate

benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 134489838) has the molecular formula C24H22FN3O6 and a molecular weight of 467.45 g/mol. Its IUPAC name is benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate
PubChem CID134489838
Molecular FormulaC24H22FN3O6
Molecular Weight467.45 g/mol
Exact Mass467.15
IUPAC Namebenzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate
SMILESCCOC(=O)Nc1ccc(N(Cc2ccc(F)cc2)C(=O)OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H22FN3O6/c1-2-33-23(29)26-21-13-12-20(14-22(21)28(31)32)27(15-17-8-10-19(25)11-9-17)24(30)34-16-18-6-4-3-5-7-18/h3-14H,2,15-16H2,1H3,(H,26,29)
InChIKeyZLXQRRIYGISJET-UHFFFAOYSA-N
XLogP5.65
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.65
H-Bond Donors ≤ 51
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'}

Analyze benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate
CID 90017833
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(1,3-thiazol-2-ylmethyl)carbamate;benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-(thiophen-2-ylmethyl)carbamate;bis(2-nitrobenzene-1,4-diamine);2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine;2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine;1,3-thiazole-2-carbaldehyde;thiophene-2-carbaldehyde
CID 158911833
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494
ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate
CID 144511742
ethyl N-[2-nitro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate
CID 134493540
ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate
CID 71558372
(4-fluorophenyl)methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 3455489
benzyl N-(3-fluoro-5-nitrophenyl)carbamate
CID 125116358
benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 67654801
(4-fluoro-2-nitrophenyl)urea
CID 69476086
benzyl N-(5-fluoro-2-hydroxyphenyl)carbamate
CID 139616374

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate (CID 134489838) is benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate is CCOC(=O)Nc1ccc(N(Cc2ccc(F)cc2)C(=O)OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is ZLXQRRIYGISJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O6/c1-2-33-23(29)26-21-13-12-20(14-22(21)28(31)32)27(15-17-8-10-19(25)11-9-17)24(30)34-16-18-6-4-3-5-7-18/h3-14H,2,15-16H2,1H3,(H,26,29).
What are the key properties of benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate?
benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 467.45 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 134489838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).