N-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide

C18H23ClN4O — CID 142636153

IUPACN-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCC(Cn2cncc2CCl)CC1
InChIInChI=1S/C18H23ClN4O/c19-10-17-12-20-14-23(17)13-16-6-8-22(9-7-16)18(24)21-11-15-4-2-1-3-5-15/h1-5,12,14,16H,6-11,13H2,(H,21,24)
InChIKeyNVGYMSZXEJVVJV-UHFFFAOYSA-N
MW346.86 g/mol
LogP3.24
Rot. Bonds5

About N-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide

N-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide (PubChem CID 142636153) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is N-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide
PubChem CID142636153
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC NameN-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCC(Cn2cncc2CCl)CC1
InChIInChI=1S/C18H23ClN4O/c19-10-17-12-20-14-23(17)13-16-6-8-22(9-7-16)18(24)21-11-15-4-2-1-3-5-15/h1-5,12,14,16H,6-11,13H2,(H,21,24)
InChIKeyNVGYMSZXEJVVJV-UHFFFAOYSA-N
XLogP3.24
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide?
The IUPAC name of N-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide (CID 142636153) is N-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide is O=C(NCc1ccccc1)N1CCC(Cn2cncc2CCl)CC1.
What is the InChIKey of N-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide?
The InChIKey is NVGYMSZXEJVVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O/c19-10-17-12-20-14-23(17)13-16-6-8-22(9-7-16)18(24)21-11-15-4-2-1-3-5-15/h1-5,12,14,16H,6-11,13H2,(H,21,24).
What are the key properties of N-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide?
N-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide has a molecular weight of 346.86 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 142636153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).