1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea

C16H18N4O3 — CID 27870936

IUPAC1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea
SMILESCN(CCNC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C16H18N4O3/c1-19(14-7-3-2-4-8-14)11-10-17-16(21)18-13-6-5-9-15(12-13)20(22)23/h2-9,12H,10-11H2,1H3,(H2,17,18,21)
InChIKeyLLUGBCGKSSGTTE-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.85
Rot. Bonds6

About 1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea

1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea (PubChem CID 27870936) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea
PubChem CID27870936
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea
SMILESCN(CCNC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C16H18N4O3/c1-19(14-7-3-2-4-8-14)11-10-17-16(21)18-13-6-5-9-15(12-13)20(22)23/h2-9,12H,10-11H2,1H3,(H2,17,18,21)
InChIKeyLLUGBCGKSSGTTE-UHFFFAOYSA-N
XLogP2.85
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
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

1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
CID 55100826
1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea
CID 31772940
1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea
CID 115701849
1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea
CID 52543075
1-(2-azidoethyl)-3-(3-nitrophenyl)urea
CID 61343252
1-(3-nitrophenyl)-3-(phenoxymethyl)urea
CID 108888832
1-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea
CID 42939776
1-(3-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131314
1-(3-methoxyphenyl)-3-[3-(N-methylanilino)propyl]urea
CID 51290296
propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate
CID 51244401
1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea
CID 24626919
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
CID 27734408

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea (CID 27870936) is 1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea is CN(CCNC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea?
The InChIKey is LLUGBCGKSSGTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-19(14-7-3-2-4-8-14)11-10-17-16(21)18-13-6-5-9-15(12-13)20(22)23/h2-9,12H,10-11H2,1H3,(H2,17,18,21).
What are the key properties of 1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea?
1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea has a molecular weight of 314.35 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 27870936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).