methyl 4-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate

C16H21N3O2 — CID 82359261

IUPACmethyl 4-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate
SMILESCOC(=O)CCCn1c(N)nc2cc3c(cc21)CCCC3
InChIInChI=1S/C16H21N3O2/c1-21-15(20)7-4-8-19-14-10-12-6-3-2-5-11(12)9-13(14)18-16(19)17/h9-10H,2-8H2,1H3,(H2,17,18)
InChIKeyZNWQXGPWTUMPKN-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.45
Rot. Bonds4

About methyl 4-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate

methyl 4-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate (PubChem CID 82359261) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 4-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate
PubChem CID82359261
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl 4-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate
SMILESCOC(=O)CCCn1c(N)nc2cc3c(cc21)CCCC3
InChIInChI=1S/C16H21N3O2/c1-21-15(20)7-4-8-19-14-10-12-6-3-2-5-11(12)9-13(14)18-16(19)17/h9-10H,2-8H2,1H3,(H2,17,18)
InChIKeyZNWQXGPWTUMPKN-UHFFFAOYSA-N
XLogP2.45
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate?
The IUPAC name of methyl 4-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate (CID 82359261) is methyl 4-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate.
What is the SMILES notation for methyl 4-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate?
The canonical SMILES for methyl 4-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate is COC(=O)CCCn1c(N)nc2cc3c(cc21)CCCC3.
What is the InChIKey of methyl 4-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate?
The InChIKey is ZNWQXGPWTUMPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-21-15(20)7-4-8-19-14-10-12-6-3-2-5-11(12)9-13(14)18-16(19)17/h9-10H,2-8H2,1H3,(H2,17,18).
What are the key properties of methyl 4-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate?
methyl 4-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate has a molecular weight of 287.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-5,6,7,8-tetrahydrobenzo[f]benzimidazol-3-yl)butanoate is sourced from PubChem (CID 82359261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).