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

C12H17N3O3 — CID 3802097

IUPAC3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
SMILESCCNC(=O)N(C)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O3/c1-3-13-12(16)14(2)9-8-10-4-6-11(7-5-10)15(17)18/h4-7H,3,8-9H2,1-2H3,(H,13,16)
InChIKeyCXABBOXANPLUNO-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.80
Rot. Bonds5

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

3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea (PubChem CID 3802097) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
PubChem CID3802097
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
SMILESCCNC(=O)N(C)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O3/c1-3-13-12(16)14(2)9-8-10-4-6-11(7-5-10)15(17)18/h4-7H,3,8-9H2,1-2H3,(H,13,16)
InChIKeyCXABBOXANPLUNO-UHFFFAOYSA-N
XLogP1.80
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
CID 3769604
1-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-one
CID 90972444
N-chloro-N-methyl-2-(4-nitrophenyl)ethanamine
CID 142452006
ethane;1-nitro-4-propylbenzene
CID 123575523
N-ethyl-3-[2-(4-nitrophenyl)ethylamino]propanamide
CID 62325144
1,3-dimethyl-1-[2-(4-propylphenyl)ethyl]urea
CID 115169449
4-[2-(dimethylamino)ethyl]-N-(4-nitrophenyl)aniline
CID 133454506
3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122018201
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451
2-cyano-N-[2-(4-nitrophenyl)ethylcarbamoyl]-N-propylacetamide
CID 11631101
1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111158800
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea?
The IUPAC name of 3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea (CID 3802097) is 3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea.
What is the SMILES notation for 3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea?
The canonical SMILES for 3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea is CCNC(=O)N(C)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea?
The InChIKey is CXABBOXANPLUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-13-12(16)14(2)9-8-10-4-6-11(7-5-10)15(17)18/h4-7H,3,8-9H2,1-2H3,(H,13,16).
What are the key properties of 3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea?
3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea has a molecular weight of 251.29 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea is sourced from PubChem (CID 3802097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).