tert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate

C24H35N3O5 — CID 22100861

IUPACtert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate
SMILESCCc1nc2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O5/c1-8-20-25-18-10-9-17(15-19(18)27(20)22(29)32-24(5,6)7)30-16-11-13-26(14-12-16)21(28)31-23(2,3)4/h9-10,15-16H,8,11-14H2,1-7H3
InChIKeyIOLLMRCVSJHBAE-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.16
Rot. Bonds3

About tert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate

tert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate (PubChem CID 22100861) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate
PubChem CID22100861
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Nametert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate
SMILESCCc1nc2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O5/c1-8-20-25-18-10-9-17(15-19(18)27(20)22(29)32-24(5,6)7)30-16-11-13-26(14-12-16)21(28)31-23(2,3)4/h9-10,15-16H,8,11-14H2,1-7H3
InChIKeyIOLLMRCVSJHBAE-UHFFFAOYSA-N
XLogP5.16
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
2-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 18914169
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-(trifluoromethyl)phenyl]acetic acid
CID 18700142
tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 18700084
tert-butyl 4-[4-cyano-3-[(E)-prop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 90291639
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate (CID 22100861) is tert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate is CCc1nc2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate?
The InChIKey is IOLLMRCVSJHBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-8-20-25-18-10-9-17(15-19(18)27(20)22(29)32-24(5,6)7)30-16-11-13-26(14-12-16)21(28)31-23(2,3)4/h9-10,15-16H,8,11-14H2,1-7H3.
What are the key properties of tert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate?
tert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzimidazole-1-carboxylate is sourced from PubChem (CID 22100861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).