tert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate

C28H36N4O5 — CID 142635910

IUPACtert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(CNc2c(OC3CCN(C(=O)OC(C)(C)C)CC3)cc3[nH]c(C)nc3c2C)cc1
InChIInChI=1S/C28H36N4O5/c1-17-24-22(30-18(2)31-24)15-23(25(17)29-16-19-7-9-20(10-8-19)26(33)35-6)36-21-11-13-32(14-12-21)27(34)37-28(3,4)5/h7-10,15,21,29H,11-14,16H2,1-6H3,(H,30,31)
InChIKeyRDWBWMFIWUFRRR-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.36
Rot. Bonds6

About tert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate (PubChem CID 142635910) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate
PubChem CID142635910
Molecular FormulaC28H36N4O5
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC Nametert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(CNc2c(OC3CCN(C(=O)OC(C)(C)C)CC3)cc3[nH]c(C)nc3c2C)cc1
InChIInChI=1S/C28H36N4O5/c1-17-24-22(30-18(2)31-24)15-23(25(17)29-16-19-7-9-20(10-8-19)26(33)35-6)36-21-11-13-32(14-12-21)27(34)37-28(3,4)5/h7-10,15,21,29H,11-14,16H2,1-6H3,(H,30,31)
InChIKeyRDWBWMFIWUFRRR-UHFFFAOYSA-N
XLogP5.36
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

methyl 2,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-benzimidazole-5-carboxylate
CID 142635894
tert-butyl 4-(2-amino-5-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 164529973
tert-butyl 4-[(6-hydroxy-2-methyl-1H-benzimidazol-5-yl)oxy]piperidine-1-carboxylate
CID 22100795
methyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-1H-indole-2-carboxylate
CID 53487119
tert-butyl 3-(2-ethyl-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 90730266
tert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate
CID 22100741
tert-butyl 4-(5-hydroxy-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68532897
tert-butyl (3S)-3-(2-bromo-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 122634557
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 4-[4-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]phenoxy]piperidine-1-carboxylate
CID 91229565
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate
CID 168546874
tert-butyl (3S)-3-[4-methoxycarbonyl-2-(1-methylpyrazol-4-yl)phenoxy]pyrrolidine-1-carboxylate
CID 166087432

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate (CID 142635910) is tert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate is COC(=O)c1ccc(CNc2c(OC3CCN(C(=O)OC(C)(C)C)CC3)cc3[nH]c(C)nc3c2C)cc1.
What is the InChIKey of tert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate?
The InChIKey is RDWBWMFIWUFRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-17-24-22(30-18(2)31-24)15-23(25(17)29-16-19-7-9-20(10-8-19)26(33)35-6)36-21-11-13-32(14-12-21)27(34)37-28(3,4)5/h7-10,15,21,29H,11-14,16H2,1-6H3,(H,30,31).
What are the key properties of tert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[(4-methoxycarbonylphenyl)methylamino]-2,7-dimethyl-3H-benzimidazol-5-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 142635910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).