tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate

C27H31Cl4N3O3 — CID 21188786

IUPACtert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCCn2c(COc3ccc(Cl)cc3Cl)nc3cc(Cl)c(Cl)cc32)C1
InChIInChI=1S/C27H31Cl4N3O3/c1-27(2,3)37-26(35)33-10-4-6-17(15-33)7-5-11-34-23-14-20(30)19(29)13-22(23)32-25(34)16-36-24-9-8-18(28)12-21(24)31/h8-9,12-14,17H,4-7,10-11,15-16H2,1-3H3
InChIKeyGKZLYSOBCVELOA-UHFFFAOYSA-N
MW587.38 g/mol
LogP8.66
Rot. Bonds7

About tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate

tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 21188786) has the molecular formula C27H31Cl4N3O3 and a molecular weight of 587.38 g/mol. Its IUPAC name is tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
PubChem CID21188786
Molecular FormulaC27H31Cl4N3O3
Molecular Weight587.38 g/mol
Exact Mass585.11
IUPAC Nametert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCCn2c(COc3ccc(Cl)cc3Cl)nc3cc(Cl)c(Cl)cc32)C1
InChIInChI=1S/C27H31Cl4N3O3/c1-27(2,3)37-26(35)33-10-4-6-17(15-33)7-5-11-34-23-14-20(30)19(29)13-22(23)32-25(34)16-36-24-9-8-18(28)12-21(24)31/h8-9,12-14,17H,4-7,10-11,15-16H2,1-3H3
InChIKeyGKZLYSOBCVELOA-UHFFFAOYSA-N
XLogP8.66
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.38
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 70162310
tert-butyl 3-[3-[2-[(4-chlorophenoxy)methyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188665
5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]-1-(3-piperidin-2-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid
CID 21188812
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 10624700
tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propyl]benzimidazol-4-yl]oxypropyl]piperidine-1-carboxylate
CID 10700082
tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
CID 164601895
tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188643
1-fluorobutyl 3-[3-[2-[(4-chlorophenoxy)methyl]-5-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 67634706
tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166496992
tert-butyl 3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
CID 166114390
tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 97172013
tert-butyl (3S)-3-[3-(5-chloropyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97172021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate (CID 21188786) is tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCCn2c(COc3ccc(Cl)cc3Cl)nc3cc(Cl)c(Cl)cc32)C1.
What is the InChIKey of tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
The InChIKey is GKZLYSOBCVELOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl4N3O3/c1-27(2,3)37-26(35)33-10-4-6-17(15-33)7-5-11-34-23-14-20(30)19(29)13-22(23)32-25(34)16-36-24-9-8-18(28)12-21(24)31/h8-9,12-14,17H,4-7,10-11,15-16H2,1-3H3.
What are the key properties of tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate?
tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 587.38 g/mol, XLogP of 8.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 21188786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).