N'-[5-bromo-2-methyl-6-[(2S)-1-propoxypropan-2-yl]oxy-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

C16H26BrN3O2 — CID 91971354

IUPACN'-[5-bromo-2-methyl-6-[(2S)-1-propoxypropan-2-yl]oxy-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCCOC[C@H](C)Oc1nc(C)c(/N=C/N(C)CC)cc1Br
InChIInChI=1S/C16H26BrN3O2/c1-6-8-21-10-12(3)22-16-14(17)9-15(13(4)19-16)18-11-20(5)7-2/h9,11-12H,6-8,10H2,1-5H3/b18-11+/t12-/m0/s1
InChIKeyHCEJRQCEFIFCOZ-HWQJWEFDSA-N
MW372.31 g/mol
LogP3.96
Rot. Bonds9

About N'-[5-bromo-2-methyl-6-[(2S)-1-propoxypropan-2-yl]oxy-3-pyridinyl]-N-ethyl-N-methylmethanimidamide

N'-[5-bromo-2-methyl-6-[(2S)-1-propoxypropan-2-yl]oxy-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 91971354) has the molecular formula C16H26BrN3O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is N'-[5-bromo-2-methyl-6-[(2S)-1-propoxypropan-2-yl]oxy-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[5-bromo-2-methyl-6-[(2S)-1-propoxypropan-2-yl]oxy-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
PubChem CID91971354
Molecular FormulaC16H26BrN3O2
Molecular Weight372.31 g/mol
Exact Mass371.12
IUPAC NameN'-[5-bromo-2-methyl-6-[(2S)-1-propoxypropan-2-yl]oxy-3-pyridinyl]-N-ethyl-N-methylmethanimidamide
SMILESCCCOC[C@H](C)Oc1nc(C)c(/N=C/N(C)CC)cc1Br
InChIInChI=1S/C16H26BrN3O2/c1-6-8-21-10-12(3)22-16-14(17)9-15(13(4)19-16)18-11-20(5)7-2/h9,11-12H,6-8,10H2,1-5H3/b18-11+/t12-/m0/s1
InChIKeyHCEJRQCEFIFCOZ-HWQJWEFDSA-N
XLogP3.96
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.96
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-[(2S)-1-propoxypropan-2-yl]oxy-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[5-bromo-2-methyl-6-[(2S)-1-propoxypropan-2-yl]oxy-3-pyridinyl]-N-ethyl-N-methylmethanimidamide (CID 91971354) is N'-[5-bromo-2-methyl-6-[(2S)-1-propoxypropan-2-yl]oxy-3-pyridinyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[5-bromo-2-methyl-6-[(2S)-1-propoxypropan-2-yl]oxy-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[5-bromo-2-methyl-6-[(2S)-1-propoxypropan-2-yl]oxy-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is CCCOC[C@H](C)Oc1nc(C)c(/N=C/N(C)CC)cc1Br.
What is the InChIKey of N'-[5-bromo-2-methyl-6-[(2S)-1-propoxypropan-2-yl]oxy-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is HCEJRQCEFIFCOZ-HWQJWEFDSA-N. The full InChI is InChI=1S/C16H26BrN3O2/c1-6-8-21-10-12(3)22-16-14(17)9-15(13(4)19-16)18-11-20(5)7-2/h9,11-12H,6-8,10H2,1-5H3/b18-11+/t12-/m0/s1.
What are the key properties of N'-[5-bromo-2-methyl-6-[(2S)-1-propoxypropan-2-yl]oxy-3-pyridinyl]-N-ethyl-N-methylmethanimidamide?
N'-[5-bromo-2-methyl-6-[(2S)-1-propoxypropan-2-yl]oxy-3-pyridinyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 372.31 g/mol, XLogP of 3.96, 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-[(2S)-1-propoxypropan-2-yl]oxy-3-pyridinyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 91971354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).