1-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(2-nitrophenyl)urea

C17H17N5O3 — CID 70940371

IUPAC1-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(2-nitrophenyl)urea
SMILESCN1CCN=C1c1cccc(NC(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H17N5O3/c1-21-10-9-18-16(21)12-5-4-6-13(11-12)19-17(23)20-14-7-2-3-8-15(14)22(24)25/h2-8,11H,9-10H2,1H3,(H2,19,20,23)
InChIKeyXPZYKVSQOPLWDV-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.93
Rot. Bonds4

About 1-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(2-nitrophenyl)urea

1-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(2-nitrophenyl)urea (PubChem CID 70940371) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(2-nitrophenyl)urea
PubChem CID70940371
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name1-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(2-nitrophenyl)urea
SMILESCN1CCN=C1c1cccc(NC(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H17N5O3/c1-21-10-9-18-16(21)12-5-4-6-13(11-12)19-17(23)20-14-7-2-3-8-15(14)22(24)25/h2-8,11H,9-10H2,1H3,(H2,19,20,23)
InChIKeyXPZYKVSQOPLWDV-UHFFFAOYSA-N
XLogP2.93
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
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-(2,3-dihydro-1-benzofuran-5-yl)-3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]urea
CID 70940292
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
1-(1-methyl-5-phenylpyrazol-3-yl)-3-(2-nitrophenyl)urea
CID 108812854
1-[3-(1-chloro-4,5-dihydroimidazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 88972896
1-(4-acetylphenyl)-3-[3-(1-chloro-4,5-dihydroimidazol-2-yl)phenyl]urea
CID 88972849
2-methyl-6-[(2-nitrophenyl)carbamoylamino]benzoic acid
CID 23444552
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
1-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)carbamoylamino]-4-nitrophenyl]urea
CID 4142280
methyl 2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]cyclohexane-1-carboxylate
CID 140998713
(2R)-2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 8896328
1-(2-nitrophenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869608
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(2-nitrophenyl)urea?
The IUPAC name of 1-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(2-nitrophenyl)urea (CID 70940371) is 1-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(2-nitrophenyl)urea is CN1CCN=C1c1cccc(NC(=O)Nc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(2-nitrophenyl)urea?
The InChIKey is XPZYKVSQOPLWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-21-10-9-18-16(21)12-5-4-6-13(11-12)19-17(23)20-14-7-2-3-8-15(14)22(24)25/h2-8,11H,9-10H2,1H3,(H2,19,20,23).
What are the key properties of 1-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(2-nitrophenyl)urea?
1-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(2-nitrophenyl)urea has a molecular weight of 339.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(2-nitrophenyl)urea is sourced from PubChem (CID 70940371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).