1-[2-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropyl]-4-phenylpiperidine

C18H23ClN4O2 — CID 141290221

IUPAC1-[2-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropyl]-4-phenylpiperidine
SMILESCC(C)(CN1CCC(c2ccccc2)CC1)n1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C18H23ClN4O2/c1-18(2,22-12-16(23(24)25)20-17(22)19)13-21-10-8-15(9-11-21)14-6-4-3-5-7-14/h3-7,12,15H,8-11,13H2,1-2H3
InChIKeySYGZYNOMVKHKPA-UHFFFAOYSA-N
MW362.86 g/mol
LogP4.06
Rot. Bonds5

About 1-[2-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropyl]-4-phenylpiperidine

1-[2-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropyl]-4-phenylpiperidine (PubChem CID 141290221) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropyl]-4-phenylpiperidine.

Molecular Properties

Compound Name1-[2-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropyl]-4-phenylpiperidine
PubChem CID141290221
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name1-[2-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropyl]-4-phenylpiperidine
SMILESCC(C)(CN1CCC(c2ccccc2)CC1)n1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C18H23ClN4O2/c1-18(2,22-12-16(23(24)25)20-17(22)19)13-21-10-8-15(9-11-21)14-6-4-3-5-7-14/h3-7,12,15H,8-11,13H2,1-2H3
InChIKeySYGZYNOMVKHKPA-UHFFFAOYSA-N
XLogP4.06
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 54.06
H-Bond Donors ≤ 50
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-Trityl-4-nitroimidazole
CID 618227
1-Methyl-5-nitro-2-(2-phenylethenyl)imidazole
CID 5824373
1-methyl-2-[(E)-2-(2-methylphenyl)ethenyl]-5-nitroimidazole
CID 44186537
1-methyl-5-nitro-2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]imidazole
CID 44186538
1-methyl-2-[(E)-2-(3-methylphenyl)ethenyl]-5-nitroimidazole
CID 44186583
1-methyl-5-nitro-2-[(E)-2-(2-phenylphenyl)ethenyl]imidazole
CID 44186628
1-Methyl-5-nitro-2-(2-phenylethyl)imidazole
CID 44186672
1-Methyl-2-[2-(4-methylphenyl)ethyl]-5-nitroimidazole
CID 44186673
1-Benzyl-4-nitro-1H-imidazole
CID 534138
1-Benzyl-2-methyl-5-nitro-1H-imidazole
CID 1080100
1-(3-Benzyl-2-methyl-5-nitroimidazol-4-yl)-4-methylpiperazine
CID 2836220
1-[3-(2-Methylimidazol-1-yl)propyl]-3-phenylpiperidine
CID 45932012

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropyl]-4-phenylpiperidine?
The IUPAC name of 1-[2-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropyl]-4-phenylpiperidine (CID 141290221) is 1-[2-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropyl]-4-phenylpiperidine.
What is the SMILES notation for 1-[2-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropyl]-4-phenylpiperidine?
The canonical SMILES for 1-[2-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropyl]-4-phenylpiperidine is CC(C)(CN1CCC(c2ccccc2)CC1)n1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of 1-[2-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropyl]-4-phenylpiperidine?
The InChIKey is SYGZYNOMVKHKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-18(2,22-12-16(23(24)25)20-17(22)19)13-21-10-8-15(9-11-21)14-6-4-3-5-7-14/h3-7,12,15H,8-11,13H2,1-2H3.
What are the key properties of 1-[2-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropyl]-4-phenylpiperidine?
1-[2-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropyl]-4-phenylpiperidine has a molecular weight of 362.86 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropyl]-4-phenylpiperidine is sourced from PubChem (CID 141290221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).