3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-dien-1-amine

C17H30N2O5 — CID 88931784

IUPAC3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-dien-1-amine
SMILESCOC1=C(N2CCOCCOCCOCCOCC2)CCC(N)=C1
InChIInChI=1S/C17H30N2O5/c1-20-17-14-15(18)2-3-16(17)19-4-6-21-8-10-23-12-13-24-11-9-22-7-5-19/h14H,2-13,18H2,1H3
InChIKeyYGOHNXSFRAKUKX-UHFFFAOYSA-N
MW342.44 g/mol
LogP0.86
Rot. Bonds2

About 3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-dien-1-amine

3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-dien-1-amine (PubChem CID 88931784) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-dien-1-amine
PubChem CID88931784
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Name3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-dien-1-amine
SMILESCOC1=C(N2CCOCCOCCOCCOCC2)CCC(N)=C1
InChIInChI=1S/C17H30N2O5/c1-20-17-14-15(18)2-3-16(17)19-4-6-21-8-10-23-12-13-24-11-9-22-7-5-19/h14H,2-13,18H2,1H3
InChIKeyYGOHNXSFRAKUKX-UHFFFAOYSA-N
XLogP0.86
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-dien-1-amine (CID 88931784) is 3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-dien-1-amine is COC1=C(N2CCOCCOCCOCCOCC2)CCC(N)=C1.
What is the InChIKey of 3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-dien-1-amine?
The InChIKey is YGOHNXSFRAKUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-20-17-14-15(18)2-3-16(17)19-4-6-21-8-10-23-12-13-24-11-9-22-7-5-19/h14H,2-13,18H2,1H3.
What are the key properties of 3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-dien-1-amine?
3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-dien-1-amine has a molecular weight of 342.44 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 88931784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).