2-[(6S)-2-[(1S)-1-hydroxypropyl]-1,2,3,6-tetrahydropyridin-6-yl]-N-[4-(propylamino)butyl]acetamide

C17H33N3O2 — CID 138750541

IUPAC2-[(6S)-2-[(1S)-1-hydroxypropyl]-1,2,3,6-tetrahydropyridin-6-yl]-N-[4-(propylamino)butyl]acetamide
SMILESCCCNCCCCNC(=O)C[C@H]1C=CCC([C@@H](O)CC)N1
InChIInChI=1S/C17H33N3O2/c1-3-10-18-11-5-6-12-19-17(22)13-14-8-7-9-15(20-14)16(21)4-2/h7-8,14-16,18,20-21H,3-6,9-13H2,1-2H3,(H,19,22)/t14-,15?,16+/m1/s1
InChIKeyUPAPFMXXDHPNIJ-TUOGLVOQSA-N
MW311.47 g/mol
LogP1.33
Rot. Bonds11

About 2-[(6S)-2-[(1S)-1-hydroxypropyl]-1,2,3,6-tetrahydropyridin-6-yl]-N-[4-(propylamino)butyl]acetamide

2-[(6S)-2-[(1S)-1-hydroxypropyl]-1,2,3,6-tetrahydropyridin-6-yl]-N-[4-(propylamino)butyl]acetamide (PubChem CID 138750541) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-[(6S)-2-[(1S)-1-hydroxypropyl]-1,2,3,6-tetrahydropyridin-6-yl]-N-[4-(propylamino)butyl]acetamide.

Molecular Properties

Compound Name2-[(6S)-2-[(1S)-1-hydroxypropyl]-1,2,3,6-tetrahydropyridin-6-yl]-N-[4-(propylamino)butyl]acetamide
PubChem CID138750541
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name2-[(6S)-2-[(1S)-1-hydroxypropyl]-1,2,3,6-tetrahydropyridin-6-yl]-N-[4-(propylamino)butyl]acetamide
SMILESCCCNCCCCNC(=O)C[C@H]1C=CCC([C@@H](O)CC)N1
InChIInChI=1S/C17H33N3O2/c1-3-10-18-11-5-6-12-19-17(22)13-14-8-7-9-15(20-14)16(21)4-2/h7-8,14-16,18,20-21H,3-6,9-13H2,1-2H3,(H,19,22)/t14-,15?,16+/m1/s1
InChIKeyUPAPFMXXDHPNIJ-TUOGLVOQSA-N
XLogP1.33
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 51.33
H-Bond Donors ≤ 54
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 2-[(6S)-2-[(1S)-1-hydroxypropyl]-1,2,3,6-tetrahydropyridin-6-yl]-N-[4-(propylamino)butyl]acetamide?
The IUPAC name of 2-[(6S)-2-[(1S)-1-hydroxypropyl]-1,2,3,6-tetrahydropyridin-6-yl]-N-[4-(propylamino)butyl]acetamide (CID 138750541) is 2-[(6S)-2-[(1S)-1-hydroxypropyl]-1,2,3,6-tetrahydropyridin-6-yl]-N-[4-(propylamino)butyl]acetamide.
What is the SMILES notation for 2-[(6S)-2-[(1S)-1-hydroxypropyl]-1,2,3,6-tetrahydropyridin-6-yl]-N-[4-(propylamino)butyl]acetamide?
The canonical SMILES for 2-[(6S)-2-[(1S)-1-hydroxypropyl]-1,2,3,6-tetrahydropyridin-6-yl]-N-[4-(propylamino)butyl]acetamide is CCCNCCCCNC(=O)C[C@H]1C=CCC([C@@H](O)CC)N1.
What is the InChIKey of 2-[(6S)-2-[(1S)-1-hydroxypropyl]-1,2,3,6-tetrahydropyridin-6-yl]-N-[4-(propylamino)butyl]acetamide?
The InChIKey is UPAPFMXXDHPNIJ-TUOGLVOQSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-3-10-18-11-5-6-12-19-17(22)13-14-8-7-9-15(20-14)16(21)4-2/h7-8,14-16,18,20-21H,3-6,9-13H2,1-2H3,(H,19,22)/t14-,15?,16+/m1/s1.
What are the key properties of 2-[(6S)-2-[(1S)-1-hydroxypropyl]-1,2,3,6-tetrahydropyridin-6-yl]-N-[4-(propylamino)butyl]acetamide?
2-[(6S)-2-[(1S)-1-hydroxypropyl]-1,2,3,6-tetrahydropyridin-6-yl]-N-[4-(propylamino)butyl]acetamide has a molecular weight of 311.47 g/mol, XLogP of 1.33, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-2-[(1S)-1-hydroxypropyl]-1,2,3,6-tetrahydropyridin-6-yl]-N-[4-(propylamino)butyl]acetamide is sourced from PubChem (CID 138750541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).