1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea

C17H18FN3O4 — CID 67809437

IUPAC1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea
SMILESCNC(=O)N(CCOc1ccc([N+](=O)[O-])cc1)Cc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O4/c1-19-17(22)20(12-13-2-4-14(18)5-3-13)10-11-25-16-8-6-15(7-9-16)21(23)24/h2-9H,10-12H2,1H3,(H,19,22)
InChIKeyRGZRTFXNVFKYMA-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.95
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea

1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea (PubChem CID 67809437) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea
PubChem CID67809437
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea
SMILESCNC(=O)N(CCOc1ccc([N+](=O)[O-])cc1)Cc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O4/c1-19-17(22)20(12-13-2-4-14(18)5-3-13)10-11-25-16-8-6-15(7-9-16)21(23)24/h2-9H,10-12H2,1H3,(H,19,22)
InChIKeyRGZRTFXNVFKYMA-UHFFFAOYSA-N
XLogP2.95
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 4-[2-(4-fluorophenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
CID 91175388
1-[(3,5-difluorophenyl)methyl]-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]-3-methylurea
CID 54016995
1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
CID 61031388
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 18200592
N-[(4-fluorophenyl)methyl]-N-(2-phenoxyethyl)acetamide
CID 22660942
1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)-1-methylurea
CID 55694053
N-[2-(4-fluorophenoxy)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 46637984
methyl 1-[N-[(4-fluorophenyl)methyl]-4-nitroanilino]cyclopropane-1-carboxylate
CID 126661776
N,N-bis[(4-nitrophenoxy)methyl]acetamide
CID 4167536
1,1-bis[2-(dimethylamino)ethyl]-3-[2-(4-nitrophenoxy)ethyl]-3-propan-2-ylurea
CID 19869522
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea (CID 67809437) is 1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea is CNC(=O)N(CCOc1ccc([N+](=O)[O-])cc1)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea?
The InChIKey is RGZRTFXNVFKYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-19-17(22)20(12-13-2-4-14(18)5-3-13)10-11-25-16-8-6-15(7-9-16)21(23)24/h2-9H,10-12H2,1H3,(H,19,22).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea?
1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea has a molecular weight of 347.35 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea is sourced from PubChem (CID 67809437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).