1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea

C17H18FN3O5 — CID 55694053

IUPAC1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)N(C)CCOc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O5/c1-20(9-10-26-14-6-3-12(18)4-7-14)17(22)19-15-11-13(21(23)24)5-8-16(15)25-2/h3-8,11H,9-10H2,1-2H3,(H,19,22)
InChIKeyBZWSSOCIASNFHM-UHFFFAOYSA-N
MW363.35 g/mol
LogP3.29
Rot. Bonds7

About 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea

1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea (PubChem CID 55694053) has the molecular formula C17H18FN3O5 and a molecular weight of 363.35 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea
PubChem CID55694053
Molecular FormulaC17H18FN3O5
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC Name1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)N(C)CCOc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O5/c1-20(9-10-26-14-6-3-12(18)4-7-14)17(22)19-15-11-13(21(23)24)5-8-16(15)25-2/h3-8,11H,9-10H2,1-2H3,(H,19,22)
InChIKeyBZWSSOCIASNFHM-UHFFFAOYSA-N
XLogP3.29
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 47031754
(2S)-2-(4-fluorophenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 94019296
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-(3-methyl-4-nitrophenyl)urea
CID 112839901
2-(4-fluoroanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9098658
N-[2-(4-fluorophenyl)ethyl]-N'-(2-methoxy-5-nitrophenyl)oxamide
CID 108531966
N'-butyl-N-(2-methoxy-5-nitrophenyl)-N'-methyloxamide
CID 108528561
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935632
N-[2-[2-(dimethylamino)ethoxy]-5-nitrophenyl]acetamide
CID 166477963
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631
3-[(3-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 33478730
1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 47031768
1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108890892

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea?
The IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea (CID 55694053) is 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea?
The canonical SMILES for 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea is COc1ccc([N+](=O)[O-])cc1NC(=O)N(C)CCOc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea?
The InChIKey is BZWSSOCIASNFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O5/c1-20(9-10-26-14-6-3-12(18)4-7-14)17(22)19-15-11-13(21(23)24)5-8-16(15)25-2/h3-8,11H,9-10H2,1-2H3,(H,19,22).
What are the key properties of 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea?
1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea has a molecular weight of 363.35 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea is sourced from PubChem (CID 55694053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).