ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate

C23H25Cl2N3O2 — CID 134084281

IUPACethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2nc3ccc(Cl)cc3n2Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C23H25Cl2N3O2/c1-2-30-23(29)17-8-10-27(11-9-17)15-22-26-20-7-6-19(25)13-21(20)28(22)14-16-4-3-5-18(24)12-16/h3-7,12-13,17H,2,8-11,14-15H2,1H3
InChIKeyUXLOCCCMEZIQPI-UHFFFAOYSA-N
MW446.38 g/mol
LogP5.17
Rot. Bonds6

About ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 134084281) has the molecular formula C23H25Cl2N3O2 and a molecular weight of 446.38 g/mol. Its IUPAC name is ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate
PubChem CID134084281
Molecular FormulaC23H25Cl2N3O2
Molecular Weight446.38 g/mol
Exact Mass445.13
IUPAC Nameethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2nc3ccc(Cl)cc3n2Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C23H25Cl2N3O2/c1-2-30-23(29)17-8-10-27(11-9-17)15-22-26-20-7-6-19(25)13-21(20)28(22)14-16-4-3-5-18(24)12-16/h3-7,12-13,17H,2,8-11,14-15H2,1H3
InChIKeyUXLOCCCMEZIQPI-UHFFFAOYSA-N
XLogP5.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(6-chloro-1-prop-2-enylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084253
ethyl 1-[(1-benzylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084341
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
ethyl 1-[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 25249218
1-[4-[(1-benzyl-6-chlorobenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 134084276
ethyl 1-[(1-butylbenzimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 134084299
[2-[[2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]benzimidazol-1-yl]methyl]benzimidazol-1-yl]-methylborinic acid
CID 21026311
1-[(3-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90665116
ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723
ethyl 1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 57360960
1-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-N-ethyl-N-methylpiperidine-4-carboxamide
CID 124801929
ethyl 1-[(4-chloro-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 79255884

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate (CID 134084281) is ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2nc3ccc(Cl)cc3n2Cc2cccc(Cl)c2)CC1.
What is the InChIKey of ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is UXLOCCCMEZIQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O2/c1-2-30-23(29)17-8-10-27(11-9-17)15-22-26-20-7-6-19(25)13-21(20)28(22)14-16-4-3-5-18(24)12-16/h3-7,12-13,17H,2,8-11,14-15H2,1H3.
What are the key properties of ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 446.38 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-chloro-1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 134084281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).