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

C17H25N3O4 — CID 47034684

IUPAC1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea
SMILESCc1ccc(NC(=O)NCCOC2CCCCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O4/c1-12-7-8-14(11-15(12)20(22)23)19-17(21)18-9-10-24-16-6-4-3-5-13(16)2/h7-8,11,13,16H,3-6,9-10H2,1-2H3,(H2,18,19,21)
InChIKeyQVKVVJDDOUCXIL-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.62
Rot. Bonds6

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

1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea (PubChem CID 47034684) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea
PubChem CID47034684
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea
SMILESCc1ccc(NC(=O)NCCOC2CCCCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O4/c1-12-7-8-14(11-15(12)20(22)23)19-17(21)18-9-10-24-16-6-4-3-5-13(16)2/h7-8,11,13,16H,3-6,9-10H2,1-2H3,(H2,18,19,21)
InChIKeyQVKVVJDDOUCXIL-UHFFFAOYSA-N
XLogP3.62
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-methylcyclohexyl)oxyethyl]-3-phenylurea
CID 47034652
N-(4-hydroxy-3-nitrophenyl)-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide
CID 99718479
2-[[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methyl-3-nitrophenyl)acetamide
CID 8890661
N-methyl-3-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylcarbamoylamino]-N-phenylbenzamide
CID 52519000
(2R)-N-[4-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylcarbamoylamino]phenyl]oxolane-2-carboxamide
CID 124727206
1-(2-hydroxycyclohexyl)-3-(4-methyl-3-nitrophenyl)urea
CID 110923455
N-[3-[2-(2-methylcyclohexyl)oxyethylcarbamoylamino]phenyl]furan-2-carboxamide
CID 47034767
1-hexyl-3-(4-methyl-3-nitrophenyl)urea
CID 47192495
1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-(5-methyltetrazol-1-yl)phenyl]urea
CID 51946446
1-[2-(2-methylcyclohexyl)oxyethyl]-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 51116378
1-(2-fluorophenyl)-3-[2-(2-methylcyclohexyl)oxyethyl]urea
CID 47034705
N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide
CID 94121756

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea?
The IUPAC name of 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea (CID 47034684) is 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea?
The canonical SMILES for 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea is Cc1ccc(NC(=O)NCCOC2CCCCC2C)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea?
The InChIKey is QVKVVJDDOUCXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12-7-8-14(11-15(12)20(22)23)19-17(21)18-9-10-24-16-6-4-3-5-13(16)2/h7-8,11,13,16H,3-6,9-10H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea?
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea has a molecular weight of 335.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea is sourced from PubChem (CID 47034684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).