1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-(3-nitrophenyl)urea

C15H19N5O3 — CID 42962122

IUPAC1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-(3-nitrophenyl)urea
SMILESCC(C)C(NC(=O)Nc1cccc([N+](=O)[O-])c1)c1nccn1C
InChIInChI=1S/C15H19N5O3/c1-10(2)13(14-16-7-8-19(14)3)18-15(21)17-11-5-4-6-12(9-11)20(22)23/h4-10,13H,1-3H3,(H2,17,18,21)
InChIKeyKETKELGKEIMMMJ-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.85
Rot. Bonds5

About 1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-(3-nitrophenyl)urea

1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-(3-nitrophenyl)urea (PubChem CID 42962122) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-(3-nitrophenyl)urea
PubChem CID42962122
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-(3-nitrophenyl)urea
SMILESCC(C)C(NC(=O)Nc1cccc([N+](=O)[O-])c1)c1nccn1C
InChIInChI=1S/C15H19N5O3/c1-10(2)13(14-16-7-8-19(14)3)18-15(21)17-11-5-4-6-12(9-11)20(22)23/h4-10,13H,1-3H3,(H2,17,18,21)
InChIKeyKETKELGKEIMMMJ-UHFFFAOYSA-N
XLogP2.85
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.85
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-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-nitrophenyl)urea
CID 17493786
1-(3-chlorophenyl)-3-[1-(1-methylimidazol-2-yl)ethyl]urea
CID 110473515
1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea
CID 27870478
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
4-methyl-2-[(3-nitrophenyl)carbamoylamino]pentanoic acid
CID 43096922
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(3-nitrophenyl)urea
CID 27869054
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 40939581
1-[1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2957728
1-(3-chlorophenyl)-3-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 41430449
1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 971988
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-propan-2-ylphenyl)urea
CID 155947003

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-(3-nitrophenyl)urea (CID 42962122) is 1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-(3-nitrophenyl)urea is CC(C)C(NC(=O)Nc1cccc([N+](=O)[O-])c1)c1nccn1C.
What is the InChIKey of 1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-(3-nitrophenyl)urea?
The InChIKey is KETKELGKEIMMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-10(2)13(14-16-7-8-19(14)3)18-15(21)17-11-5-4-6-12(9-11)20(22)23/h4-10,13H,1-3H3,(H2,17,18,21).
What are the key properties of 1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-(3-nitrophenyl)urea?
1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-(3-nitrophenyl)urea has a molecular weight of 317.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 42962122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).