N-(2-methoxyethyl)-3-[3-(2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)phenoxy]propan-1-amine

C23H30N4O2 — CID 11682662

IUPACN-(2-methoxyethyl)-3-[3-(2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)phenoxy]propan-1-amine
SMILESCOCCNCCCOc1cccc(-c2c3c(nc4ccnn24)CCCCC3)c1
InChIInChI=1S/C23H30N4O2/c1-28-16-14-24-12-6-15-29-19-8-5-7-18(17-19)23-20-9-3-2-4-10-21(20)26-22-11-13-25-27(22)23/h5,7-8,11,13,17,24H,2-4,6,9-10,12,14-16H2,1H3
InChIKeyOBFIYWOBFKRLCB-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.67
Rot. Bonds9

About N-(2-methoxyethyl)-3-[3-(2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)phenoxy]propan-1-amine

N-(2-methoxyethyl)-3-[3-(2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)phenoxy]propan-1-amine (PubChem CID 11682662) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[3-(2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)phenoxy]propan-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[3-(2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)phenoxy]propan-1-amine
PubChem CID11682662
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-(2-methoxyethyl)-3-[3-(2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)phenoxy]propan-1-amine
SMILESCOCCNCCCOc1cccc(-c2c3c(nc4ccnn24)CCCCC3)c1
InChIInChI=1S/C23H30N4O2/c1-28-16-14-24-12-6-15-29-19-8-5-7-18(17-19)23-20-9-3-2-4-10-21(20)26-22-11-13-25-27(22)23/h5,7-8,11,13,17,24H,2-4,6,9-10,12,14-16H2,1H3
InChIKeyOBFIYWOBFKRLCB-UHFFFAOYSA-N
XLogP3.67
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[3-(2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)phenoxy]propan-1-amine?
The IUPAC name of N-(2-methoxyethyl)-3-[3-(2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)phenoxy]propan-1-amine (CID 11682662) is N-(2-methoxyethyl)-3-[3-(2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)phenoxy]propan-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-3-[3-(2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)phenoxy]propan-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-3-[3-(2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)phenoxy]propan-1-amine is COCCNCCCOc1cccc(-c2c3c(nc4ccnn24)CCCCC3)c1.
What is the InChIKey of N-(2-methoxyethyl)-3-[3-(2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)phenoxy]propan-1-amine?
The InChIKey is OBFIYWOBFKRLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-28-16-14-24-12-6-15-29-19-8-5-7-18(17-19)23-20-9-3-2-4-10-21(20)26-22-11-13-25-27(22)23/h5,7-8,11,13,17,24H,2-4,6,9-10,12,14-16H2,1H3.
What are the key properties of N-(2-methoxyethyl)-3-[3-(2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)phenoxy]propan-1-amine?
N-(2-methoxyethyl)-3-[3-(2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)phenoxy]propan-1-amine has a molecular weight of 394.52 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[3-(2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)phenoxy]propan-1-amine is sourced from PubChem (CID 11682662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).