5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol

C19H27NO4 — CID 10131717

IUPAC5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol
SMILESCCC#CCOC1OC(CN(C)Cc2ccccc2)C(OC)C1O
InChIInChI=1S/C19H27NO4/c1-4-5-9-12-23-19-17(21)18(22-3)16(24-19)14-20(2)13-15-10-7-6-8-11-15/h6-8,10-11,16-19,21H,4,12-14H2,1-3H3
InChIKeyCXWQRMVOLGDDLQ-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.65
Rot. Bonds7

About 5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol

5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol (PubChem CID 10131717) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol.

Molecular Properties

Compound Name5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol
PubChem CID10131717
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol
SMILESCCC#CCOC1OC(CN(C)Cc2ccccc2)C(OC)C1O
InChIInChI=1S/C19H27NO4/c1-4-5-9-12-23-19-17(21)18(22-3)16(24-19)14-20(2)13-15-10-7-6-8-11-15/h6-8,10-11,16-19,21H,4,12-14H2,1-3H3
InChIKeyCXWQRMVOLGDDLQ-UHFFFAOYSA-N
XLogP1.65
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol?
The IUPAC name of 5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol (CID 10131717) is 5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol.
What is the SMILES notation for 5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol?
The canonical SMILES for 5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol is CCC#CCOC1OC(CN(C)Cc2ccccc2)C(OC)C1O.
What is the InChIKey of 5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol?
The InChIKey is CXWQRMVOLGDDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-4-5-9-12-23-19-17(21)18(22-3)16(24-19)14-20(2)13-15-10-7-6-8-11-15/h6-8,10-11,16-19,21H,4,12-14H2,1-3H3.
What are the key properties of 5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol?
5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol has a molecular weight of 333.43 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl(methyl)amino]methyl]-4-methoxy-2-pent-2-ynoxyoxolan-3-ol is sourced from PubChem (CID 10131717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).