N-methyl-2-[2-methyl-4-[2-methyl-1-[(5E)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]propan-2-yl]oxybutan-2-yl]oxyethanamine

C19H37NO3 — CID 145335649

IUPACN-methyl-2-[2-methyl-4-[2-methyl-1-[(5E)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]propan-2-yl]oxybutan-2-yl]oxyethanamine
SMILESCNCCOC(C)(C)CCOC(C)(C)CC1CC/C=C\CCO1
InChIInChI=1S/C19H37NO3/c1-18(2,23-15-12-20-5)11-14-22-19(3,4)16-17-10-8-6-7-9-13-21-17/h6-7,17,20H,8-16H2,1-5H3/b7-6-
InChIKeyWCSKAOJUAQEBIF-SREVYHEPSA-N
MW327.51 g/mol
LogP3.70
Rot. Bonds10

About N-methyl-2-[2-methyl-4-[2-methyl-1-[(5E)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]propan-2-yl]oxybutan-2-yl]oxyethanamine

N-methyl-2-[2-methyl-4-[2-methyl-1-[(5E)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]propan-2-yl]oxybutan-2-yl]oxyethanamine (PubChem CID 145335649) has the molecular formula C19H37NO3 and a molecular weight of 327.51 g/mol. Its IUPAC name is N-methyl-2-[2-methyl-4-[2-methyl-1-[(5E)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]propan-2-yl]oxybutan-2-yl]oxyethanamine.

Molecular Properties

Compound NameN-methyl-2-[2-methyl-4-[2-methyl-1-[(5E)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]propan-2-yl]oxybutan-2-yl]oxyethanamine
PubChem CID145335649
Molecular FormulaC19H37NO3
Molecular Weight327.51 g/mol
Exact Mass327.28
IUPAC NameN-methyl-2-[2-methyl-4-[2-methyl-1-[(5E)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]propan-2-yl]oxybutan-2-yl]oxyethanamine
SMILESCNCCOC(C)(C)CCOC(C)(C)CC1CC/C=C\CCO1
InChIInChI=1S/C19H37NO3/c1-18(2,23-15-12-20-5)11-14-22-19(3,4)16-17-10-8-6-7-9-13-21-17/h6-7,17,20H,8-16H2,1-5H3/b7-6-
InChIKeyWCSKAOJUAQEBIF-SREVYHEPSA-N
XLogP3.70
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-methyl-4-[2-methyl-1-[(5E)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]propan-2-yl]oxybutan-2-yl]oxyethanamine?
The IUPAC name of N-methyl-2-[2-methyl-4-[2-methyl-1-[(5E)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]propan-2-yl]oxybutan-2-yl]oxyethanamine (CID 145335649) is N-methyl-2-[2-methyl-4-[2-methyl-1-[(5E)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]propan-2-yl]oxybutan-2-yl]oxyethanamine.
What is the SMILES notation for N-methyl-2-[2-methyl-4-[2-methyl-1-[(5E)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]propan-2-yl]oxybutan-2-yl]oxyethanamine?
The canonical SMILES for N-methyl-2-[2-methyl-4-[2-methyl-1-[(5E)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]propan-2-yl]oxybutan-2-yl]oxyethanamine is CNCCOC(C)(C)CCOC(C)(C)CC1CC/C=C\CCO1.
What is the InChIKey of N-methyl-2-[2-methyl-4-[2-methyl-1-[(5E)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]propan-2-yl]oxybutan-2-yl]oxyethanamine?
The InChIKey is WCSKAOJUAQEBIF-SREVYHEPSA-N. The full InChI is InChI=1S/C19H37NO3/c1-18(2,23-15-12-20-5)11-14-22-19(3,4)16-17-10-8-6-7-9-13-21-17/h6-7,17,20H,8-16H2,1-5H3/b7-6-.
What are the key properties of N-methyl-2-[2-methyl-4-[2-methyl-1-[(5E)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]propan-2-yl]oxybutan-2-yl]oxyethanamine?
N-methyl-2-[2-methyl-4-[2-methyl-1-[(5E)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]propan-2-yl]oxybutan-2-yl]oxyethanamine has a molecular weight of 327.51 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-methyl-4-[2-methyl-1-[(5E)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]propan-2-yl]oxybutan-2-yl]oxyethanamine is sourced from PubChem (CID 145335649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).