ethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate

C32H40Cl2N6O4 — CID 70654030

IUPACethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3cc(Cl)c(C)cc3[nH]2)CC1.CCOC(=O)C1CCN(c2nc3cc(Cl)c(C)cc3[nH]2)CC1
InChIInChI=1S/2C16H20ClN3O2/c2*1-3-22-15(21)11-4-6-20(7-5-11)16-18-13-8-10(2)12(17)9-14(13)19-16/h2*8-9,11H,3-7H2,1-2H3,(H,18,19)
InChIKeyIQPXFGDFHHQTPA-UHFFFAOYSA-N
MW643.62 g/mol
LogP6.61
Rot. Bonds6

About ethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate

ethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate (PubChem CID 70654030) has the molecular formula C32H40Cl2N6O4 and a molecular weight of 643.62 g/mol. Its IUPAC name is ethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate
PubChem CID70654030
Molecular FormulaC32H40Cl2N6O4
Molecular Weight643.62 g/mol
Exact Mass642.25
IUPAC Nameethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc3cc(Cl)c(C)cc3[nH]2)CC1.CCOC(=O)C1CCN(c2nc3cc(Cl)c(C)cc3[nH]2)CC1
InChIInChI=1S/2C16H20ClN3O2/c2*1-3-22-15(21)11-4-6-20(7-5-11)16-18-13-8-10(2)12(17)9-14(13)19-16/h2*8-9,11H,3-7H2,1-2H3,(H,18,19)
InChIKeyIQPXFGDFHHQTPA-UHFFFAOYSA-N
XLogP6.61
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.62
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate (CID 70654030) is ethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3cc(Cl)c(C)cc3[nH]2)CC1.CCOC(=O)C1CCN(c2nc3cc(Cl)c(C)cc3[nH]2)CC1.
What is the InChIKey of ethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate?
The InChIKey is IQPXFGDFHHQTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H20ClN3O2/c2*1-3-22-15(21)11-4-6-20(7-5-11)16-18-13-8-10(2)12(17)9-14(13)19-16/h2*8-9,11H,3-7H2,1-2H3,(H,18,19).
What are the key properties of ethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate?
ethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate has a molecular weight of 643.62 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-chloro-6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 70654030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).