3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)cyclohexan-1-amine

C16H21N3O2 — CID 63044200

IUPAC3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)cyclohexan-1-amine
SMILESNC1CCCC(c2nc3cc4c(cc3[nH]2)OCCCO4)C1
InChIInChI=1S/C16H21N3O2/c17-11-4-1-3-10(7-11)16-18-12-8-14-15(9-13(12)19-16)21-6-2-5-20-14/h8-11H,1-7,17H2,(H,18,19)
InChIKeyVQRNTBFSIFGKJJ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.71
Rot. Bonds1

About 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)cyclohexan-1-amine

3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)cyclohexan-1-amine (PubChem CID 63044200) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)cyclohexan-1-amine
PubChem CID63044200
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)cyclohexan-1-amine
SMILESNC1CCCC(c2nc3cc4c(cc3[nH]2)OCCCO4)C1
InChIInChI=1S/C16H21N3O2/c17-11-4-1-3-10(7-11)16-18-12-8-14-15(9-13(12)19-16)21-6-2-5-20-14/h8-11H,1-7,17H2,(H,18,19)
InChIKeyVQRNTBFSIFGKJJ-UHFFFAOYSA-N
XLogP2.71
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)cyclohexan-1-amine?
The IUPAC name of 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)cyclohexan-1-amine (CID 63044200) is 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)cyclohexan-1-amine.
What is the SMILES notation for 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)cyclohexan-1-amine?
The canonical SMILES for 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)cyclohexan-1-amine is NC1CCCC(c2nc3cc4c(cc3[nH]2)OCCCO4)C1.
What is the InChIKey of 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)cyclohexan-1-amine?
The InChIKey is VQRNTBFSIFGKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c17-11-4-1-3-10(7-11)16-18-12-8-14-15(9-13(12)19-16)21-6-2-5-20-14/h8-11H,1-7,17H2,(H,18,19).
What are the key properties of 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)cyclohexan-1-amine?
3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)cyclohexan-1-amine has a molecular weight of 287.36 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)cyclohexan-1-amine is sourced from PubChem (CID 63044200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).