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

C38H53ClN4O6 — CID 21188665

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(OCC4CCCN(C(=O)OC(C)(C)C)C4)cccc32)C1
InChIInChI=1S/C38H53ClN4O6/c1-37(2,3)48-35(44)41-20-8-11-27(23-41)12-10-22-43-31-14-7-15-32(34(31)40-33(43)26-46-30-18-16-29(39)17-19-30)47-25-28-13-9-21-42(24-28)36(45)49-38(4,5)6/h7,14-19,27-28H,8-13,20-26H2,1-6H3
InChIKeyARJFNSZHTMMAPE-UHFFFAOYSA-N
MW697.32 g/mol
LogP8.72
Rot. Bonds10

About 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

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 (PubChem CID 21188665) has the molecular formula C38H53ClN4O6 and a molecular weight of 697.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID21188665
Molecular FormulaC38H53ClN4O6
Molecular Weight697.32 g/mol
Exact Mass696.37
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(OCC4CCCN(C(=O)OC(C)(C)C)C4)cccc32)C1
InChIInChI=1S/C38H53ClN4O6/c1-37(2,3)48-35(44)41-20-8-11-27(23-41)12-10-22-43-31-14-7-15-32(34(31)40-33(43)26-46-30-18-16-29(39)17-19-30)47-25-28-13-9-21-42(24-28)36(45)49-38(4,5)6/h7,14-19,27-28H,8-13,20-26H2,1-6H3
InChIKeyARJFNSZHTMMAPE-UHFFFAOYSA-N
XLogP8.72
TPSA95.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.32
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 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 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-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188541
tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188643
tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188546
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 10624700
tert-butyl 4-[4-[2-[(4-chlorophenoxy)methyl]-4,5-dimethylbenzimidazol-1-yl]butyl]piperidine-1-carboxylate
CID 21188499
2-[(4-chlorophenoxy)methyl]-4-[3-(1-methylpiperidin-4-yl)propoxy]-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole
CID 20669085
tert-butyl 3-[3-[5,6-dichloro-2-[(2,4-dichlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188786
tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188548
2-[(4-chlorophenoxy)methyl]-4-(2-piperidin-1-ium-3-ylethoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate)
CID 10795081
4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid
CID 21188810

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(OCC4CCCN(C(=O)OC(C)(C)C)C4)cccc32)C1.
What is the InChIKey of 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?
The InChIKey is ARJFNSZHTMMAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53ClN4O6/c1-37(2,3)48-35(44)41-20-8-11-27(23-41)12-10-22-43-31-14-7-15-32(34(31)40-33(43)26-46-30-18-16-29(39)17-19-30)47-25-28-13-9-21-42(24-28)36(45)49-38(4,5)6/h7,14-19,27-28H,8-13,20-26H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 697.32 g/mol, XLogP of 8.72, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21188665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).