tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate

C22H27N3O4 — CID 131748686

IUPACtert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate
SMILESCOc1ccc(C[C@@H](NC(=O)OC(C)(C)C)c2nc3ccc(OC)cc3[nH]2)cc1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)29-21(26)25-19(12-14-6-8-15(27-4)9-7-14)20-23-17-11-10-16(28-5)13-18(17)24-20/h6-11,13,19H,12H2,1-5H3,(H,23,24)(H,25,26)/t19-/m1/s1
InChIKeyHVBIETKUWLJZLU-LJQANCHMSA-N
MW397.48 g/mol
LogP4.39
Rot. Bonds6

About tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate

tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate (PubChem CID 131748686) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate
PubChem CID131748686
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nametert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate
SMILESCOc1ccc(C[C@@H](NC(=O)OC(C)(C)C)c2nc3ccc(OC)cc3[nH]2)cc1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)29-21(26)25-19(12-14-6-8-15(27-4)9-7-14)20-23-17-11-10-16(28-5)13-18(17)24-20/h6-11,13,19H,12H2,1-5H3,(H,23,24)(H,25,26)/t19-/m1/s1
InChIKeyHVBIETKUWLJZLU-LJQANCHMSA-N
XLogP4.39
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 131748705
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
[2-(4-methoxyphenyl)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]carbamic acid
CID 121471468
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate
CID 131748708
tert-butyl N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]carbamate
CID 67048287
[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 167244848
tert-butyl N-[1-(6-bromo-1H-benzimidazol-2-yl)-3,3-dimethylbutyl]carbamate
CID 178001622
tert-butyl N-[1-[6-(hydroxymethyl)-1H-benzimidazol-2-yl]ethyl]carbamate
CID 70229286
[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]anilino] acetate
CID 87970143
(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethanamine
CID 121471175
tert-butyl N-[(1S)-2-cyclopropyl-1-[6-[6-[2-[(1S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3H-benzimidazol-5-yl]-1,5-naphthyridin-2-yl]-1H-benzimidazol-2-yl]ethyl]carbamate
CID 118234237
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-chlorophenyl)propan-2-yl]urea
CID 121471482

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate (CID 131748686) is tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate is COc1ccc(C[C@@H](NC(=O)OC(C)(C)C)c2nc3ccc(OC)cc3[nH]2)cc1.
What is the InChIKey of tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate?
The InChIKey is HVBIETKUWLJZLU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-22(2,3)29-21(26)25-19(12-14-6-8-15(27-4)9-7-14)20-23-17-11-10-16(28-5)13-18(17)24-20/h6-11,13,19H,12H2,1-5H3,(H,23,24)(H,25,26)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate?
tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 131748686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).