benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride

C18H23Cl2N3O2 — CID 18670921

IUPACbenzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)N1CCC(Cn2cncc2CCl)CC1
InChIInChI=1S/C18H22ClN3O2.ClH/c19-10-17-11-20-14-22(17)12-15-6-8-21(9-7-15)18(23)24-13-16-4-2-1-3-5-16;/h1-5,11,14-15H,6-10,12-13H2;1H
InChIKeyGBMYHMYYWOCYDP-UHFFFAOYSA-N
MW384.31 g/mol
LogP4.09
Rot. Bonds5

About benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride

benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride (PubChem CID 18670921) has the molecular formula C18H23Cl2N3O2 and a molecular weight of 384.31 g/mol. Its IUPAC name is benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride
PubChem CID18670921
Molecular FormulaC18H23Cl2N3O2
Molecular Weight384.31 g/mol
Exact Mass383.12
IUPAC Namebenzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)N1CCC(Cn2cncc2CCl)CC1
InChIInChI=1S/C18H22ClN3O2.ClH/c19-10-17-11-20-14-22(17)12-15-6-8-21(9-7-15)18(23)24-13-16-4-2-1-3-5-16;/h1-5,11,14-15H,6-10,12-13H2;1H
InChIKeyGBMYHMYYWOCYDP-UHFFFAOYSA-N
XLogP4.09
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide
CID 142636153
benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate
CID 75481460
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate
CID 166450865
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
methyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate
CID 22891999
benzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 22891997
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride?
The IUPAC name of benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride (CID 18670921) is benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride is Cl.O=C(OCc1ccccc1)N1CCC(Cn2cncc2CCl)CC1.
What is the InChIKey of benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride?
The InChIKey is GBMYHMYYWOCYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2.ClH/c19-10-17-11-20-14-22(17)12-15-6-8-21(9-7-15)18(23)24-13-16-4-2-1-3-5-16;/h1-5,11,14-15H,6-10,12-13H2;1H.
What are the key properties of benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride?
benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride has a molecular weight of 384.31 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 18670921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).