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

C21H23F2N3O3 — CID 131748708

IUPACtert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate
SMILESCOc1cc(F)c(CC(NC(=O)OC(C)(C)C)c2nc3ccccc3[nH]2)c(F)c1
InChIInChI=1S/C21H23F2N3O3/c1-21(2,3)29-20(27)26-18(19-24-16-7-5-6-8-17(16)25-19)11-13-14(22)9-12(28-4)10-15(13)23/h5-10,18H,11H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyNOWFVXZCPUJWLO-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.66
Rot. Bonds5

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

tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate (PubChem CID 131748708) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate
PubChem CID131748708
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Nametert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate
SMILESCOc1cc(F)c(CC(NC(=O)OC(C)(C)C)c2nc3ccccc3[nH]2)c(F)c1
InChIInChI=1S/C21H23F2N3O3/c1-21(2,3)29-20(27)26-18(19-24-16-7-5-6-8-17(16)25-19)11-13-14(22)9-12(28-4)10-15(13)23/h5-10,18H,11H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyNOWFVXZCPUJWLO-UHFFFAOYSA-N
XLogP4.66
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]carbamate
CID 131748710
tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate
CID 131748686
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethanamine
CID 121471409
tert-butyl N-[1H-benzimidazol-2-yl-(2-fluorophenyl)methyl]carbamate
CID 123981706
[4-[(2S)-2-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]sulfamic acid
CID 167244848
tert-butyl N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]carbamate
CID 67048287
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-[2-(4-chlorophenyl)propan-2-yl]urea
CID 121471482
tert-butyl N-[1H-benzimidazol-2-yl-(4-bromophenyl)methyl]carbamate
CID 69192485
tert-butyl (3S)-3-[[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamoylamino]piperidine-1-carboxylate
CID 121471279
tert-butyl N-[(1R)-2-(4-bromophenyl)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 131748705
(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15176993

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate (CID 131748708) is tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate is COc1cc(F)c(CC(NC(=O)OC(C)(C)C)c2nc3ccccc3[nH]2)c(F)c1.
What is the InChIKey of tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate?
The InChIKey is NOWFVXZCPUJWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-21(2,3)29-20(27)26-18(19-24-16-7-5-6-8-17(16)25-19)11-13-14(22)9-12(28-4)10-15(13)23/h5-10,18H,11H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate?
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate has a molecular weight of 403.43 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(2,6-difluoro-4-methoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 131748708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).