2-methoxy-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine

C16H28N4O — CID 43791293

IUPAC2-methoxy-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine
SMILESCOC1CCCCC1NC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C16H28N4O/c1-12(17-13-8-5-6-9-14(13)21-2)16-19-18-15-10-4-3-7-11-20(15)16/h12-14,17H,3-11H2,1-2H3
InChIKeyMOKQUAPEQAZZPY-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.61
Rot. Bonds4

About 2-methoxy-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine

2-methoxy-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine (PubChem CID 43791293) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 2-methoxy-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name2-methoxy-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine
PubChem CID43791293
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name2-methoxy-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine
SMILESCOC1CCCCC1NC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C16H28N4O/c1-12(17-13-8-5-6-9-14(13)21-2)16-19-18-15-10-4-3-7-11-20(15)16/h12-14,17H,3-11H2,1-2H3
InChIKeyMOKQUAPEQAZZPY-UHFFFAOYSA-N
XLogP2.61
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine?
The IUPAC name of 2-methoxy-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine (CID 43791293) is 2-methoxy-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine.
What is the SMILES notation for 2-methoxy-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine?
The canonical SMILES for 2-methoxy-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine is COC1CCCCC1NC(C)c1nnc2n1CCCCC2.
What is the InChIKey of 2-methoxy-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine?
The InChIKey is MOKQUAPEQAZZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-12(17-13-8-5-6-9-14(13)21-2)16-19-18-15-10-4-3-7-11-20(15)16/h12-14,17H,3-11H2,1-2H3.
What are the key properties of 2-methoxy-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine?
2-methoxy-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine has a molecular weight of 292.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine is sourced from PubChem (CID 43791293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).