5-bromo-N-ethyl-N,2-dimethyl-6-[(2S)-1-propoxypropan-2-yl]oxypyridine-3-carboximidamide

C16H26BrN3O2 — CID 175189456

IUPAC5-bromo-N-ethyl-N,2-dimethyl-6-[(2S)-1-propoxypropan-2-yl]oxypyridine-3-carboximidamide
SMILES[H]/N=C(/c1cc(Br)c(O[C@@H](C)COCCC)nc1C)N(C)CC
InChIInChI=1S/C16H26BrN3O2/c1-6-8-21-10-11(3)22-16-14(17)9-13(12(4)19-16)15(18)20(5)7-2/h9,11,18H,6-8,10H2,1-5H3/b18-15-/t11-/m0/s1
InChIKeyLTZQTQKCBIQHDO-KLIGIEKFSA-N
MW372.31 g/mol
LogP3.62
Rot. Bonds8

About 5-bromo-N-ethyl-N,2-dimethyl-6-[(2S)-1-propoxypropan-2-yl]oxypyridine-3-carboximidamide

5-bromo-N-ethyl-N,2-dimethyl-6-[(2S)-1-propoxypropan-2-yl]oxypyridine-3-carboximidamide (PubChem CID 175189456) has the molecular formula C16H26BrN3O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 5-bromo-N-ethyl-N,2-dimethyl-6-[(2S)-1-propoxypropan-2-yl]oxypyridine-3-carboximidamide.

Molecular Properties

Compound Name5-bromo-N-ethyl-N,2-dimethyl-6-[(2S)-1-propoxypropan-2-yl]oxypyridine-3-carboximidamide
PubChem CID175189456
Molecular FormulaC16H26BrN3O2
Molecular Weight372.31 g/mol
Exact Mass371.12
IUPAC Name5-bromo-N-ethyl-N,2-dimethyl-6-[(2S)-1-propoxypropan-2-yl]oxypyridine-3-carboximidamide
SMILES[H]/N=C(/c1cc(Br)c(O[C@@H](C)COCCC)nc1C)N(C)CC
InChIInChI=1S/C16H26BrN3O2/c1-6-8-21-10-11(3)22-16-14(17)9-13(12(4)19-16)15(18)20(5)7-2/h9,11,18H,6-8,10H2,1-5H3/b18-15-/t11-/m0/s1
InChIKeyLTZQTQKCBIQHDO-KLIGIEKFSA-N
XLogP3.62
TPSA58.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethyl-N,2-dimethyl-6-[(2S)-1-propoxypropan-2-yl]oxypyridine-3-carboximidamide?
The IUPAC name of 5-bromo-N-ethyl-N,2-dimethyl-6-[(2S)-1-propoxypropan-2-yl]oxypyridine-3-carboximidamide (CID 175189456) is 5-bromo-N-ethyl-N,2-dimethyl-6-[(2S)-1-propoxypropan-2-yl]oxypyridine-3-carboximidamide.
What is the SMILES notation for 5-bromo-N-ethyl-N,2-dimethyl-6-[(2S)-1-propoxypropan-2-yl]oxypyridine-3-carboximidamide?
The canonical SMILES for 5-bromo-N-ethyl-N,2-dimethyl-6-[(2S)-1-propoxypropan-2-yl]oxypyridine-3-carboximidamide is [H]/N=C(/c1cc(Br)c(O[C@@H](C)COCCC)nc1C)N(C)CC.
What is the InChIKey of 5-bromo-N-ethyl-N,2-dimethyl-6-[(2S)-1-propoxypropan-2-yl]oxypyridine-3-carboximidamide?
The InChIKey is LTZQTQKCBIQHDO-KLIGIEKFSA-N. The full InChI is InChI=1S/C16H26BrN3O2/c1-6-8-21-10-11(3)22-16-14(17)9-13(12(4)19-16)15(18)20(5)7-2/h9,11,18H,6-8,10H2,1-5H3/b18-15-/t11-/m0/s1.
What are the key properties of 5-bromo-N-ethyl-N,2-dimethyl-6-[(2S)-1-propoxypropan-2-yl]oxypyridine-3-carboximidamide?
5-bromo-N-ethyl-N,2-dimethyl-6-[(2S)-1-propoxypropan-2-yl]oxypyridine-3-carboximidamide has a molecular weight of 372.31 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-N,2-dimethyl-6-[(2S)-1-propoxypropan-2-yl]oxypyridine-3-carboximidamide is sourced from PubChem (CID 175189456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).