1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea

C17H18FN3O4 — CID 31682752

IUPAC1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea
SMILESCCN(Cc1ccc(OC)c(F)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18FN3O4/c1-3-20(11-12-7-8-16(25-2)15(18)9-12)17(22)19-13-5-4-6-14(10-13)21(23)24/h4-10H,3,11H2,1-2H3,(H,19,22)
InChIKeyWADOWAMUDVUWGB-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.80
Rot. Bonds6

About 1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea

1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea (PubChem CID 31682752) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea
PubChem CID31682752
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea
SMILESCCN(Cc1ccc(OC)c(F)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18FN3O4/c1-3-20(11-12-7-8-16(25-2)15(18)9-12)17(22)19-13-5-4-6-14(10-13)21(23)24/h4-10H,3,11H2,1-2H3,(H,19,22)
InChIKeyWADOWAMUDVUWGB-UHFFFAOYSA-N
XLogP3.80
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.80
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

3-(2-chloro-4-nitrophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea
CID 86987291
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide
CID 28546320
N,N-diethyl-3-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide
CID 8681454
N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51185313
4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 18192640
2-amino-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
CID 60712583
2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-N-(3-ethylphenyl)acetamide
CID 18191552
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9431803
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46809805
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(propylsulfonylamino)benzamide
CID 25331324
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847075
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(methylamino)propanamide
CID 55096948

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea (CID 31682752) is 1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea is CCN(Cc1ccc(OC)c(F)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea?
The InChIKey is WADOWAMUDVUWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-3-20(11-12-7-8-16(25-2)15(18)9-12)17(22)19-13-5-4-6-14(10-13)21(23)24/h4-10H,3,11H2,1-2H3,(H,19,22).
What are the key properties of 1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea?
1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea has a molecular weight of 347.35 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 31682752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).