tert-butyl N-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2-pyridinyl]carbamate

C17H22N4O2 — CID 102970020

IUPACtert-butyl N-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncccc1-c1nc2c([nH]1)CCCC2
InChIInChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)21-14-11(7-6-10-18-14)15-19-12-8-4-5-9-13(12)20-15/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20)(H,18,21,22)
InChIKeyGEHXPFMFDGXNIA-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.70
Rot. Bonds2

About tert-butyl N-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2-pyridinyl]carbamate

tert-butyl N-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2-pyridinyl]carbamate (PubChem CID 102970020) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is tert-butyl N-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2-pyridinyl]carbamate
PubChem CID102970020
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Nametert-butyl N-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncccc1-c1nc2c([nH]1)CCCC2
InChIInChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)21-14-11(7-6-10-18-14)15-19-12-8-4-5-9-13(12)20-15/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20)(H,18,21,22)
InChIKeyGEHXPFMFDGXNIA-UHFFFAOYSA-N
XLogP3.70
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1R)-1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)ethyl]carbamate
CID 102970025
tert-butyl N-[3-[(1S)-1-bromoethyl]-2-pyridinyl]carbamate
CID 125458489
tert-butyl N-[2-methyl-1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)propyl]carbamate
CID 102970009
tert-butyl N-[3-(2-propan-2-yloxyacetyl)-2-pyridinyl]carbamate
CID 165498868
tert-butyl N-(3,4-dichloro-2-pyridinyl)carbamate
CID 46318089
tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate
CID 87248899
tert-butyl N-[3-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]carbamate
CID 102540671
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
CID 174765561
tert-butyl N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate
CID 102540668
tert-butyl N-(5,6,7,8-tetrahydroquinolin-5-yl)carbamate
CID 121334667
tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate
CID 102540666
tert-butyl N-(2-oxoazepin-3-yl)carbamate
CID 21224786

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2-pyridinyl]carbamate (CID 102970020) is tert-butyl N-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ncccc1-c1nc2c([nH]1)CCCC2.
What is the InChIKey of tert-butyl N-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2-pyridinyl]carbamate?
The InChIKey is GEHXPFMFDGXNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-17(2,3)23-16(22)21-14-11(7-6-10-18-14)15-19-12-8-4-5-9-13(12)20-15/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20)(H,18,21,22).
What are the key properties of tert-butyl N-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2-pyridinyl]carbamate?
tert-butyl N-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2-pyridinyl]carbamate has a molecular weight of 314.39 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 102970020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).