N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]acetamide

C17H34N4O4 — CID 54639387

IUPACN-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]acetamide
SMILESCC(C)NC(=O)N[C@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO
InChIInChI=1S/C17H34N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h12-15,22H,5-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14+,15-/m1/s1
InChIKeyVFOAUUBLSWMNNG-QLFBSQMISA-N
MW358.48 g/mol
LogP0.06
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]acetamide

N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]acetamide (PubChem CID 54639387) has the molecular formula C17H34N4O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]acetamide
PubChem CID54639387
Molecular FormulaC17H34N4O4
Molecular Weight358.48 g/mol
Exact Mass358.26
IUPAC NameN-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]acetamide
SMILESCC(C)NC(=O)N[C@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO
InChIInChI=1S/C17H34N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h12-15,22H,5-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14+,15-/m1/s1
InChIKeyVFOAUUBLSWMNNG-QLFBSQMISA-N
XLogP0.06
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]acetamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]acetamide (CID 54639387) is N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]acetamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]acetamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]acetamide is CC(C)NC(=O)N[C@H]1CC[C@H](CC(=O)NCCCN(C)C)O[C@@H]1CO.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]acetamide?
The InChIKey is VFOAUUBLSWMNNG-QLFBSQMISA-N. The full InChI is InChI=1S/C17H34N4O4/c1-12(2)19-17(24)20-14-7-6-13(25-15(14)11-22)10-16(23)18-8-5-9-21(3)4/h12-15,22H,5-11H2,1-4H3,(H,18,23)(H2,19,20,24)/t13-,14+,15-/m1/s1.
What are the key properties of N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]acetamide?
N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]acetamide has a molecular weight of 358.48 g/mol, XLogP of 0.06, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]acetamide is sourced from PubChem (CID 54639387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).