tert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate

C19H27ClN4O3 — CID 118224094

IUPACtert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate
SMILESCOc1ccc2nc(N)n(C3CCCCN(C(=O)OC(C)(C)C)C3)c2c1Cl
InChIInChI=1S/C19H27ClN4O3/c1-19(2,3)27-18(25)23-10-6-5-7-12(11-23)24-16-13(22-17(24)21)8-9-14(26-4)15(16)20/h8-9,12H,5-7,10-11H2,1-4H3,(H2,21,22)
InChIKeyPCPJZKJXLHOZAJ-UHFFFAOYSA-N
MW394.90 g/mol
LogP4.24
Rot. Bonds2

About tert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate

tert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate (PubChem CID 118224094) has the molecular formula C19H27ClN4O3 and a molecular weight of 394.90 g/mol. Its IUPAC name is tert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate
PubChem CID118224094
Molecular FormulaC19H27ClN4O3
Molecular Weight394.90 g/mol
Exact Mass394.18
IUPAC Nametert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate
SMILESCOc1ccc2nc(N)n(C3CCCCN(C(=O)OC(C)(C)C)C3)c2c1Cl
InChIInChI=1S/C19H27ClN4O3/c1-19(2,3)27-18(25)23-10-6-5-7-12(11-23)24-16-13(22-17(24)21)8-9-14(26-4)15(16)20/h8-9,12H,5-7,10-11H2,1-4H3,(H2,21,22)
InChIKeyPCPJZKJXLHOZAJ-UHFFFAOYSA-N
XLogP4.24
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate (CID 118224094) is tert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate is COc1ccc2nc(N)n(C3CCCCN(C(=O)OC(C)(C)C)C3)c2c1Cl.
What is the InChIKey of tert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate?
The InChIKey is PCPJZKJXLHOZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O3/c1-19(2,3)27-18(25)23-10-6-5-7-12(11-23)24-16-13(22-17(24)21)8-9-14(26-4)15(16)20/h8-9,12H,5-7,10-11H2,1-4H3,(H2,21,22).
What are the key properties of tert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate?
tert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate has a molecular weight of 394.90 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-amino-7-chloro-6-methoxybenzimidazol-1-yl)azepane-1-carboxylate is sourced from PubChem (CID 118224094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).