1-cyclohexyl-3-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]piperidin-4-yl]urea

C17H28N6O3 — CID 86803452

IUPAC1-cyclohexyl-3-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]piperidin-4-yl]urea
SMILESCn1c([N+](=O)[O-])cnc1CN1CCC(NC(=O)NC2CCCCC2)CC1
InChIInChI=1S/C17H28N6O3/c1-21-15(18-11-16(21)23(25)26)12-22-9-7-14(8-10-22)20-17(24)19-13-5-3-2-4-6-13/h11,13-14H,2-10,12H2,1H3,(H2,19,20,24)
InChIKeyHCSSVBFTFXMYCI-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.92
Rot. Bonds5

About 1-cyclohexyl-3-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]piperidin-4-yl]urea

1-cyclohexyl-3-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]piperidin-4-yl]urea (PubChem CID 86803452) has the molecular formula C17H28N6O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]piperidin-4-yl]urea
PubChem CID86803452
Molecular FormulaC17H28N6O3
Molecular Weight364.45 g/mol
Exact Mass364.22
IUPAC Name1-cyclohexyl-3-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]piperidin-4-yl]urea
SMILESCn1c([N+](=O)[O-])cnc1CN1CCC(NC(=O)NC2CCCCC2)CC1
InChIInChI=1S/C17H28N6O3/c1-21-15(18-11-16(21)23(25)26)12-22-9-7-14(8-10-22)20-17(24)19-13-5-3-2-4-6-13/h11,13-14H,2-10,12H2,1H3,(H2,19,20,24)
InChIKeyHCSSVBFTFXMYCI-UHFFFAOYSA-N
XLogP1.92
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]piperidin-4-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]piperidin-4-yl]urea (CID 86803452) is 1-cyclohexyl-3-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]piperidin-4-yl]urea is Cn1c([N+](=O)[O-])cnc1CN1CCC(NC(=O)NC2CCCCC2)CC1.
What is the InChIKey of 1-cyclohexyl-3-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]piperidin-4-yl]urea?
The InChIKey is HCSSVBFTFXMYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3/c1-21-15(18-11-16(21)23(25)26)12-22-9-7-14(8-10-22)20-17(24)19-13-5-3-2-4-6-13/h11,13-14H,2-10,12H2,1H3,(H2,19,20,24).
What are the key properties of 1-cyclohexyl-3-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]piperidin-4-yl]urea?
1-cyclohexyl-3-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]piperidin-4-yl]urea has a molecular weight of 364.45 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[1-[(1-methyl-5-nitroimidazol-2-yl)methyl]piperidin-4-yl]urea is sourced from PubChem (CID 86803452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).