tert-butyl N-[2-[4-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]piperidin-1-yl]ethyl]-N-methylcarbamate

C27H36N4O3 — CID 69300917

IUPACtert-butyl N-[2-[4-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]piperidin-1-yl]ethyl]-N-methylcarbamate
SMILESCOc1ccccc1-c1nc2c(C3CCN(CCN(C)C(=O)OC(C)(C)C)CC3)cccc2[nH]1
InChIInChI=1S/C27H36N4O3/c1-27(2,3)34-26(32)30(4)17-18-31-15-13-19(14-16-31)20-10-8-11-22-24(20)29-25(28-22)21-9-6-7-12-23(21)33-5/h6-12,19H,13-18H2,1-5H3,(H,28,29)
InChIKeyHHFHCBHDFIUZGY-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.28
Rot. Bonds6

About tert-butyl N-[2-[4-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]piperidin-1-yl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[4-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]piperidin-1-yl]ethyl]-N-methylcarbamate (PubChem CID 69300917) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]piperidin-1-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]piperidin-1-yl]ethyl]-N-methylcarbamate
PubChem CID69300917
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Nametert-butyl N-[2-[4-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]piperidin-1-yl]ethyl]-N-methylcarbamate
SMILESCOc1ccccc1-c1nc2c(C3CCN(CCN(C)C(=O)OC(C)(C)C)CC3)cccc2[nH]1
InChIInChI=1S/C27H36N4O3/c1-27(2,3)34-26(32)30(4)17-18-31-15-13-19(14-16-31)20-10-8-11-22-24(20)29-25(28-22)21-9-6-7-12-23(21)33-5/h6-12,19H,13-18H2,1-5H3,(H,28,29)
InChIKeyHHFHCBHDFIUZGY-UHFFFAOYSA-N
XLogP5.28
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]piperidin-1-yl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]piperidin-1-yl]ethyl]-N-methylcarbamate (CID 69300917) is tert-butyl N-[2-[4-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]piperidin-1-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]piperidin-1-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]piperidin-1-yl]ethyl]-N-methylcarbamate is COc1ccccc1-c1nc2c(C3CCN(CCN(C)C(=O)OC(C)(C)C)CC3)cccc2[nH]1.
What is the InChIKey of tert-butyl N-[2-[4-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]piperidin-1-yl]ethyl]-N-methylcarbamate?
The InChIKey is HHFHCBHDFIUZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-27(2,3)34-26(32)30(4)17-18-31-15-13-19(14-16-31)20-10-8-11-22-24(20)29-25(28-22)21-9-6-7-12-23(21)33-5/h6-12,19H,13-18H2,1-5H3,(H,28,29).
What are the key properties of tert-butyl N-[2-[4-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]piperidin-1-yl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[4-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]piperidin-1-yl]ethyl]-N-methylcarbamate has a molecular weight of 464.61 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-(2-methoxyphenyl)-1H-benzimidazol-4-yl]piperidin-1-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 69300917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).