4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline

C30H38N8O2 — CID 162068266

IUPAC4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline
SMILESCn1cncc1C1CCN(c2ccc(N)cc2)CC1.Cn1cncc1C1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H18N4O2.C15H20N4/c1-17-11-16-10-15(17)12-6-8-18(9-7-12)13-2-4-14(5-3-13)19(20)21;1-18-11-17-10-15(18)12-6-8-19(9-7-12)14-4-2-13(16)3-5-14/h2-5,10-12H,6-9H2,1H3;2-5,10-12H,6-9,16H2,1H3
InChIKeyZASURYZMQJEMAD-UHFFFAOYSA-N
MW542.69 g/mol
LogP5.10
Rot. Bonds5

About 4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline

4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline (PubChem CID 162068266) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline
PubChem CID162068266
Molecular FormulaC30H38N8O2
Molecular Weight542.69 g/mol
Exact Mass542.31
IUPAC Name4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline
SMILESCn1cncc1C1CCN(c2ccc(N)cc2)CC1.Cn1cncc1C1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H18N4O2.C15H20N4/c1-17-11-16-10-15(17)12-6-8-18(9-7-12)13-2-4-14(5-3-13)19(20)21;1-18-11-17-10-15(18)12-6-8-19(9-7-12)14-4-2-13(16)3-5-14/h2-5,10-12H,6-9H2,1H3;2-5,10-12H,6-9,16H2,1H3
InChIKeyZASURYZMQJEMAD-UHFFFAOYSA-N
XLogP5.10
TPSA111.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(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
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine
CID 159183321
1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline
CID 69123468
4-(1-methylpyrazol-4-yl)-1-(4-nitrophenyl)piperidine
CID 133300632
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide;N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
CID 158085053
methanamine;4-nitroaniline
CID 22708932
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol
CID 145201437
4-(4-pyridin-4-ylpiperidin-1-yl)aniline
CID 11021416
N-methyl-1-(4-nitrophenyl)piperidine-4-carboxamide
CID 47131082
N-methyl-1-(4-nitrophenyl)-N-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 19784343

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline?
The IUPAC name of 4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline (CID 162068266) is 4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline.
What is the SMILES notation for 4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline?
The canonical SMILES for 4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline is Cn1cncc1C1CCN(c2ccc(N)cc2)CC1.Cn1cncc1C1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline?
The InChIKey is ZASURYZMQJEMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2.C15H20N4/c1-17-11-16-10-15(17)12-6-8-18(9-7-12)13-2-4-14(5-3-13)19(20)21;1-18-11-17-10-15(18)12-6-8-19(9-7-12)14-4-2-13(16)3-5-14/h2-5,10-12H,6-9H2,1H3;2-5,10-12H,6-9,16H2,1H3.
What are the key properties of 4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline?
4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline has a molecular weight of 542.69 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline is sourced from PubChem (CID 162068266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).