methyl 2-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate

C16H21N3O2 — CID 82359220

IUPACmethyl 2-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate
SMILESCCC(C(=O)OC)n1c(N)nc2cc3c(cc21)CCCC3
InChIInChI=1S/C16H21N3O2/c1-3-13(15(20)21-2)19-14-9-11-7-5-4-6-10(11)8-12(14)18-16(19)17/h8-9,13H,3-7H2,1-2H3,(H2,17,18)
InChIKeyIUDKKPLRZKZJRM-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.62
Rot. Bonds3

About methyl 2-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate

methyl 2-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate (PubChem CID 82359220) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 2-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate
PubChem CID82359220
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl 2-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate
SMILESCCC(C(=O)OC)n1c(N)nc2cc3c(cc21)CCCC3
InChIInChI=1S/C16H21N3O2/c1-3-13(15(20)21-2)19-14-9-11-7-5-4-6-10(11)8-12(14)18-16(19)17/h8-9,13H,3-7H2,1-2H3,(H2,17,18)
InChIKeyIUDKKPLRZKZJRM-UHFFFAOYSA-N
XLogP2.62
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-amino-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanoate
CID 82359273
methyl 2-(2-aminobenzimidazol-1-yl)butanoate
CID 82358918
3-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butan-2-one
CID 82359245
methyl 4-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate
CID 82359261
2-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)-N-methylacetamide
CID 82359251
methyl 2-[2-(ethylamino)-5,6-dimethylbenzimidazol-1-yl]butanoate
CID 82359619
methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)-4-methylpentanoate
CID 66078127
methyl 2-(2-methylbenzimidazol-1-yl)butanoate
CID 4000704
methyl 2-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate
CID 66076580
butan-2-yl 2-(2-amino-5,6-dimethylbenzimidazol-1-yl)propanoate
CID 82359022
methyl 2-(2-amino-6-fluorobenzimidazol-1-yl)propanoate
CID 62377357
propyl 2-(2-amino-5,6-dimethylbenzimidazol-1-yl)propanoate
CID 82359019

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate?
The IUPAC name of methyl 2-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate (CID 82359220) is methyl 2-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate.
What is the SMILES notation for methyl 2-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate?
The canonical SMILES for methyl 2-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate is CCC(C(=O)OC)n1c(N)nc2cc3c(cc21)CCCC3.
What is the InChIKey of methyl 2-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate?
The InChIKey is IUDKKPLRZKZJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-13(15(20)21-2)19-14-9-11-7-5-4-6-10(11)8-12(14)18-16(19)17/h8-9,13H,3-7H2,1-2H3,(H2,17,18).
What are the key properties of methyl 2-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate?
methyl 2-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate has a molecular weight of 287.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate is sourced from PubChem (CID 82359220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).