7-methoxy-N-[[4-(2-methoxyethoxy)-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C20H26N2O4 — CID 166275484

IUPAC7-methoxy-N-[[4-(2-methoxyethoxy)-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOCCOc1ccnc(CNC2CCCOc3ccc(OC)cc32)c1
InChIInChI=1S/C20H26N2O4/c1-23-10-11-25-17-7-8-21-15(12-17)14-22-19-4-3-9-26-20-6-5-16(24-2)13-18(19)20/h5-8,12-13,19,22H,3-4,9-11,14H2,1-2H3
InChIKeyYZONVHSXCPSMCQ-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.12
Rot. Bonds8

About 7-methoxy-N-[[4-(2-methoxyethoxy)-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

7-methoxy-N-[[4-(2-methoxyethoxy)-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 166275484) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 7-methoxy-N-[[4-(2-methoxyethoxy)-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name7-methoxy-N-[[4-(2-methoxyethoxy)-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID166275484
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name7-methoxy-N-[[4-(2-methoxyethoxy)-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOCCOc1ccnc(CNC2CCCOc3ccc(OC)cc32)c1
InChIInChI=1S/C20H26N2O4/c1-23-10-11-25-17-7-8-21-15(12-17)14-22-19-4-3-9-26-20-6-5-16(24-2)13-18(19)20/h5-8,12-13,19,22H,3-4,9-11,14H2,1-2H3
InChIKeyYZONVHSXCPSMCQ-UHFFFAOYSA-N
XLogP3.12
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.12
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 7-methoxy-N-[[4-(2-methoxyethoxy)-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 7-methoxy-N-[[4-(2-methoxyethoxy)-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 166275484) is 7-methoxy-N-[[4-(2-methoxyethoxy)-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 7-methoxy-N-[[4-(2-methoxyethoxy)-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 7-methoxy-N-[[4-(2-methoxyethoxy)-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is COCCOc1ccnc(CNC2CCCOc3ccc(OC)cc32)c1.
What is the InChIKey of 7-methoxy-N-[[4-(2-methoxyethoxy)-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is YZONVHSXCPSMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-23-10-11-25-17-7-8-21-15(12-17)14-22-19-4-3-9-26-20-6-5-16(24-2)13-18(19)20/h5-8,12-13,19,22H,3-4,9-11,14H2,1-2H3.
What are the key properties of 7-methoxy-N-[[4-(2-methoxyethoxy)-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
7-methoxy-N-[[4-(2-methoxyethoxy)-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 358.44 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[[4-(2-methoxyethoxy)-2-pyridinyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 166275484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).