4-(1H-imidazol-5-yl)-1-(4-nitrophenyl)piperidine;iodomethane;4-(1-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine

C45H55IN12O6 — CID 158877194

IUPAC4-(1H-imidazol-5-yl)-1-(4-nitrophenyl)piperidine;iodomethane;4-(1-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine
SMILESCI.Cn1cnc(C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1.Cn1cncc1C1CCN(c2ccc([N+](=O)[O-])cc2)CC1.O=[N+]([O-])c1ccc(N2CCC(c3cnc[nH]3)CC2)cc1
InChIInChI=1S/2C15H18N4O2.C14H16N4O2.CH3I/c1-17-10-15(16-11-17)12-6-8-18(9-7-12)13-2-4-14(5-3-13)19(20)21;1-17-11-16-10-15(17)12-6-8-18(9-7-12)13-2-4-14(5-3-13)19(20)21;19-18(20)13-3-1-12(2-4-13)17-7-5-11(6-8-17)14-9-15-10-16-14;1-2/h2*2-5,10-12H,6-9H2,1H3;1-4,9-11H,5-8H2,(H,15,16);1H3
InChIKeyJCOWFSZXTKKKGX-UHFFFAOYSA-N
MW986.92 g/mol
LogP9.18
Rot. Bonds9

About 4-(1H-imidazol-5-yl)-1-(4-nitrophenyl)piperidine;iodomethane;4-(1-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine

4-(1H-imidazol-5-yl)-1-(4-nitrophenyl)piperidine;iodomethane;4-(1-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine (PubChem CID 158877194) has the molecular formula C45H55IN12O6 and a molecular weight of 986.92 g/mol. Its IUPAC name is 4-(1H-imidazol-5-yl)-1-(4-nitrophenyl)piperidine;iodomethane;4-(1-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine.

Molecular Properties

Compound Name4-(1H-imidazol-5-yl)-1-(4-nitrophenyl)piperidine;iodomethane;4-(1-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine
PubChem CID158877194
Molecular FormulaC45H55IN12O6
Molecular Weight986.92 g/mol
Exact Mass986.34
IUPAC Name4-(1H-imidazol-5-yl)-1-(4-nitrophenyl)piperidine;iodomethane;4-(1-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine
SMILESCI.Cn1cnc(C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1.Cn1cncc1C1CCN(c2ccc([N+](=O)[O-])cc2)CC1.O=[N+]([O-])c1ccc(N2CCC(c3cnc[nH]3)CC2)cc1
InChIInChI=1S/2C15H18N4O2.C14H16N4O2.CH3I/c1-17-10-15(16-11-17)12-6-8-18(9-7-12)13-2-4-14(5-3-13)19(20)21;1-17-11-16-10-15(17)12-6-8-18(9-7-12)13-2-4-14(5-3-13)19(20)21;19-18(20)13-3-1-12(2-4-13)17-7-5-11(6-8-17)14-9-15-10-16-14;1-2/h2*2-5,10-12H,6-9H2,1H3;1-4,9-11H,5-8H2,(H,15,16);1H3
InChIKeyJCOWFSZXTKKKGX-UHFFFAOYSA-N
XLogP9.18
TPSA203.46 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.92
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline
CID 162068266
4-(1-methylpyrazol-4-yl)-1-(4-nitrophenyl)piperidine
CID 133300632
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol
CID 145201437
4-(4-nitrophenyl)-1-(1H-pyrazol-4-yl)piperidine
CID 154678488
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-(4-methylcyclohexyl)-4-(4-nitrophenyl)piperazine
CID 2846428
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
N-methyl-1-(4-nitrophenyl)-N-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 19784343
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine
CID 159183321
N-methyl-1-(4-nitrophenyl)piperidine-4-carboxamide
CID 47131082
1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 133282675

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-yl)-1-(4-nitrophenyl)piperidine;iodomethane;4-(1-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine?
The IUPAC name of 4-(1H-imidazol-5-yl)-1-(4-nitrophenyl)piperidine;iodomethane;4-(1-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine (CID 158877194) is 4-(1H-imidazol-5-yl)-1-(4-nitrophenyl)piperidine;iodomethane;4-(1-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine.
What is the SMILES notation for 4-(1H-imidazol-5-yl)-1-(4-nitrophenyl)piperidine;iodomethane;4-(1-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine?
The canonical SMILES for 4-(1H-imidazol-5-yl)-1-(4-nitrophenyl)piperidine;iodomethane;4-(1-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine is CI.Cn1cnc(C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1.Cn1cncc1C1CCN(c2ccc([N+](=O)[O-])cc2)CC1.O=[N+]([O-])c1ccc(N2CCC(c3cnc[nH]3)CC2)cc1.
What is the InChIKey of 4-(1H-imidazol-5-yl)-1-(4-nitrophenyl)piperidine;iodomethane;4-(1-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine?
The InChIKey is JCOWFSZXTKKKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H18N4O2.C14H16N4O2.CH3I/c1-17-10-15(16-11-17)12-6-8-18(9-7-12)13-2-4-14(5-3-13)19(20)21;1-17-11-16-10-15(17)12-6-8-18(9-7-12)13-2-4-14(5-3-13)19(20)21;19-18(20)13-3-1-12(2-4-13)17-7-5-11(6-8-17)14-9-15-10-16-14;1-2/h2*2-5,10-12H,6-9H2,1H3;1-4,9-11H,5-8H2,(H,15,16);1H3.
What are the key properties of 4-(1H-imidazol-5-yl)-1-(4-nitrophenyl)piperidine;iodomethane;4-(1-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine?
4-(1H-imidazol-5-yl)-1-(4-nitrophenyl)piperidine;iodomethane;4-(1-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine has a molecular weight of 986.92 g/mol, XLogP of 9.18, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-yl)-1-(4-nitrophenyl)piperidine;iodomethane;4-(1-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine is sourced from PubChem (CID 158877194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).