4-[3-(4-imidazol-1-ylbutyl)imidazol-4-yl]-4-methylpiperidine

C16H25N5 — CID 114718896

IUPAC4-[3-(4-imidazol-1-ylbutyl)imidazol-4-yl]-4-methylpiperidine
SMILESCC1(c2cncn2CCCCn2ccnc2)CCNCC1
InChIInChI=1S/C16H25N5/c1-16(4-6-17-7-5-16)15-12-19-14-21(15)10-3-2-9-20-11-8-18-13-20/h8,11-14,17H,2-7,9-10H2,1H3
InChIKeyALFDEDZJDWUYAQ-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.20
Rot. Bonds6

About 4-[3-(4-imidazol-1-ylbutyl)imidazol-4-yl]-4-methylpiperidine

4-[3-(4-imidazol-1-ylbutyl)imidazol-4-yl]-4-methylpiperidine (PubChem CID 114718896) has the molecular formula C16H25N5 and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-[3-(4-imidazol-1-ylbutyl)imidazol-4-yl]-4-methylpiperidine.

Molecular Properties

Compound Name4-[3-(4-imidazol-1-ylbutyl)imidazol-4-yl]-4-methylpiperidine
PubChem CID114718896
Molecular FormulaC16H25N5
Molecular Weight287.41 g/mol
Exact Mass287.21
IUPAC Name4-[3-(4-imidazol-1-ylbutyl)imidazol-4-yl]-4-methylpiperidine
SMILESCC1(c2cncn2CCCCn2ccnc2)CCNCC1
InChIInChI=1S/C16H25N5/c1-16(4-6-17-7-5-16)15-12-19-14-21(15)10-3-2-9-20-11-8-18-13-20/h8,11-14,17H,2-7,9-10H2,1H3
InChIKeyALFDEDZJDWUYAQ-UHFFFAOYSA-N
XLogP2.20
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-4-[3-(3-methylsulfonylpropyl)imidazol-4-yl]piperidine
CID 114718584
5-(3-methylpyrrolidin-3-yl)-1-(3-pyrazol-1-ylpropyl)imidazole
CID 114721941
4-methyl-4-(3-methylimidazol-4-yl)piperidine
CID 114717460
4-methyl-4-[3-[(1-methylpyrazol-3-yl)methyl]imidazol-4-yl]piperidine
CID 114721609
ethyl 3-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]propanoate
CID 114719023
3-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]-N-propylpropanamide
CID 114719413
4-methyl-4-[3-(3-methyl-2-propan-2-ylbutyl)imidazol-4-yl]piperidine
CID 102909131
2,2-dimethyl-3-[5-(4-methylpiperidin-4-yl)imidazol-1-yl]propanamide
CID 106278172
N,N-dimethyl-2-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]ethanamine
CID 114717474
N-[2-[5-(3-methylpyrrolidin-3-yl)imidazol-1-yl]ethyl]cyclopropanecarboxamide
CID 114722317
2-[3-(3-imidazol-1-ylpropyl)imidazol-4-yl]propan-2-amine
CID 114702568
2-[3-(4-imidazol-1-ylbutyl)imidazol-4-yl]piperidine
CID 114704857

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-imidazol-1-ylbutyl)imidazol-4-yl]-4-methylpiperidine?
The IUPAC name of 4-[3-(4-imidazol-1-ylbutyl)imidazol-4-yl]-4-methylpiperidine (CID 114718896) is 4-[3-(4-imidazol-1-ylbutyl)imidazol-4-yl]-4-methylpiperidine.
What is the SMILES notation for 4-[3-(4-imidazol-1-ylbutyl)imidazol-4-yl]-4-methylpiperidine?
The canonical SMILES for 4-[3-(4-imidazol-1-ylbutyl)imidazol-4-yl]-4-methylpiperidine is CC1(c2cncn2CCCCn2ccnc2)CCNCC1.
What is the InChIKey of 4-[3-(4-imidazol-1-ylbutyl)imidazol-4-yl]-4-methylpiperidine?
The InChIKey is ALFDEDZJDWUYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5/c1-16(4-6-17-7-5-16)15-12-19-14-21(15)10-3-2-9-20-11-8-18-13-20/h8,11-14,17H,2-7,9-10H2,1H3.
What are the key properties of 4-[3-(4-imidazol-1-ylbutyl)imidazol-4-yl]-4-methylpiperidine?
4-[3-(4-imidazol-1-ylbutyl)imidazol-4-yl]-4-methylpiperidine has a molecular weight of 287.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-imidazol-1-ylbutyl)imidazol-4-yl]-4-methylpiperidine is sourced from PubChem (CID 114718896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).