N-[5-bromo-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-methyl-N-propan-2-ylmethanimidamide

C17H28BrN3O2 — CID 169040937

IUPACN-[5-bromo-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-methyl-N-propan-2-ylmethanimidamide
SMILESCCCOCC(C)Oc1nc(C)c(N(/C=N/C)C(C)C)cc1Br
InChIInChI=1S/C17H28BrN3O2/c1-7-8-22-10-13(4)23-17-15(18)9-16(14(5)20-17)21(11-19-6)12(2)3/h9,11-13H,7-8,10H2,1-6H3/b19-11+
InChIKeyUQQFVFKAJAFNBL-YBFXNURJSA-N
MW386.33 g/mol
LogP4.22
Rot. Bonds9

About N-[5-bromo-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-methyl-N-propan-2-ylmethanimidamide

N-[5-bromo-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-methyl-N-propan-2-ylmethanimidamide (PubChem CID 169040937) has the molecular formula C17H28BrN3O2 and a molecular weight of 386.33 g/mol. Its IUPAC name is N-[5-bromo-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-methyl-N-propan-2-ylmethanimidamide.

Molecular Properties

Compound NameN-[5-bromo-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-methyl-N-propan-2-ylmethanimidamide
PubChem CID169040937
Molecular FormulaC17H28BrN3O2
Molecular Weight386.33 g/mol
Exact Mass385.14
IUPAC NameN-[5-bromo-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-methyl-N-propan-2-ylmethanimidamide
SMILESCCCOCC(C)Oc1nc(C)c(N(/C=N/C)C(C)C)cc1Br
InChIInChI=1S/C17H28BrN3O2/c1-7-8-22-10-13(4)23-17-15(18)9-16(14(5)20-17)21(11-19-6)12(2)3/h9,11-13H,7-8,10H2,1-6H3/b19-11+
InChIKeyUQQFVFKAJAFNBL-YBFXNURJSA-N
XLogP4.22
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 54.22
H-Bond Donors ≤ 50
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 N-[5-bromo-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-methyl-N-propan-2-ylmethanimidamide?
The IUPAC name of N-[5-bromo-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-methyl-N-propan-2-ylmethanimidamide (CID 169040937) is N-[5-bromo-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-methyl-N-propan-2-ylmethanimidamide.
What is the SMILES notation for N-[5-bromo-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-methyl-N-propan-2-ylmethanimidamide?
The canonical SMILES for N-[5-bromo-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-methyl-N-propan-2-ylmethanimidamide is CCCOCC(C)Oc1nc(C)c(N(/C=N/C)C(C)C)cc1Br.
What is the InChIKey of N-[5-bromo-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-methyl-N-propan-2-ylmethanimidamide?
The InChIKey is UQQFVFKAJAFNBL-YBFXNURJSA-N. The full InChI is InChI=1S/C17H28BrN3O2/c1-7-8-22-10-13(4)23-17-15(18)9-16(14(5)20-17)21(11-19-6)12(2)3/h9,11-13H,7-8,10H2,1-6H3/b19-11+.
What are the key properties of N-[5-bromo-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-methyl-N-propan-2-ylmethanimidamide?
N-[5-bromo-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-methyl-N-propan-2-ylmethanimidamide has a molecular weight of 386.33 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-methyl-6-(1-propoxypropan-2-yloxy)-3-pyridinyl]-N'-methyl-N-propan-2-ylmethanimidamide is sourced from PubChem (CID 169040937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).