1-[3-(1-hydroxyprop-2-enyl)-5-(1-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-1-one

C12H23N3O3 — CID 143113720

IUPAC1-[3-(1-hydroxyprop-2-enyl)-5-(1-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-1-one
SMILESC=CC(O)N1CN(C(=O)CC)CN(C(O)CC)C1
InChIInChI=1S/C12H23N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4,10-11,16-17H,1,5-9H2,2-3H3
InChIKeyGAWWHPKLNCMSPR-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.05
Rot. Bonds5

About 1-[3-(1-hydroxyprop-2-enyl)-5-(1-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-1-one

1-[3-(1-hydroxyprop-2-enyl)-5-(1-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-1-one (PubChem CID 143113720) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-[3-(1-hydroxyprop-2-enyl)-5-(1-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(1-hydroxyprop-2-enyl)-5-(1-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-1-one
PubChem CID143113720
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name1-[3-(1-hydroxyprop-2-enyl)-5-(1-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-1-one
SMILESC=CC(O)N1CN(C(=O)CC)CN(C(O)CC)C1
InChIInChI=1S/C12H23N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4,10-11,16-17H,1,5-9H2,2-3H3
InChIKeyGAWWHPKLNCMSPR-UHFFFAOYSA-N
XLogP-0.05
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-(1-hydroxyprop-2-enyl)-5-(1-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-1-one with MolForge

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Related Compounds

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1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane
CID 177209805
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CID 146415893
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1-(azepan-1-yl)propan-1-one
CID 3613534
1-(1-hydroxyprop-2-enyl)azetidine-3-carboxamide
CID 67355503
1-[4-(2,4-dimethylpentan-3-yl)piperazin-1-yl]propan-1-one
CID 140968598
1-[4-(4-ethenylbenzoyl)piperazin-1-yl]propan-1-one
CID 20722123
methane;bis(1-piperidin-1-ylpropan-1-one);1-pyrrolidin-1-ylpropan-1-one
CID 158630764
1-[4-[(4-ethenylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 20722124

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxyprop-2-enyl)-5-(1-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-1-one?
The IUPAC name of 1-[3-(1-hydroxyprop-2-enyl)-5-(1-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-1-one (CID 143113720) is 1-[3-(1-hydroxyprop-2-enyl)-5-(1-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(1-hydroxyprop-2-enyl)-5-(1-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(1-hydroxyprop-2-enyl)-5-(1-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-1-one is C=CC(O)N1CN(C(=O)CC)CN(C(O)CC)C1.
What is the InChIKey of 1-[3-(1-hydroxyprop-2-enyl)-5-(1-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-1-one?
The InChIKey is GAWWHPKLNCMSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4,10-11,16-17H,1,5-9H2,2-3H3.
What are the key properties of 1-[3-(1-hydroxyprop-2-enyl)-5-(1-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-1-one?
1-[3-(1-hydroxyprop-2-enyl)-5-(1-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-1-one has a molecular weight of 257.33 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxyprop-2-enyl)-5-(1-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-1-one is sourced from PubChem (CID 143113720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).