N-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxypropan-2-imine

C17H27N3O — CID 16758242

IUPACN-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxypropan-2-imine
SMILESCC(C)=NO[C@@H](C)CN1CCCCc2nc(C)c(C)cc21
InChIInChI=1S/C17H27N3O/c1-12(2)19-21-14(4)11-20-9-7-6-8-16-17(20)10-13(3)15(5)18-16/h10,14H,6-9,11H2,1-5H3/t14-/m0/s1
InChIKeyIFFKGACIWGLILD-AWEZNQCLSA-N
MW289.42 g/mol
LogP3.64
Rot. Bonds4

About N-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxypropan-2-imine

N-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxypropan-2-imine (PubChem CID 16758242) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxypropan-2-imine.

Molecular Properties

Compound NameN-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxypropan-2-imine
PubChem CID16758242
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxypropan-2-imine
SMILESCC(C)=NO[C@@H](C)CN1CCCCc2nc(C)c(C)cc21
InChIInChI=1S/C17H27N3O/c1-12(2)19-21-14(4)11-20-9-7-6-8-16-17(20)10-13(3)15(5)18-16/h10,14H,6-9,11H2,1-5H3/t14-/m0/s1
InChIKeyIFFKGACIWGLILD-AWEZNQCLSA-N
XLogP3.64
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxypropan-2-imine?
The IUPAC name of N-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxypropan-2-imine (CID 16758242) is N-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxypropan-2-imine.
What is the SMILES notation for N-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxypropan-2-imine?
The canonical SMILES for N-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxypropan-2-imine is CC(C)=NO[C@@H](C)CN1CCCCc2nc(C)c(C)cc21.
What is the InChIKey of N-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxypropan-2-imine?
The InChIKey is IFFKGACIWGLILD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N3O/c1-12(2)19-21-14(4)11-20-9-7-6-8-16-17(20)10-13(3)15(5)18-16/h10,14H,6-9,11H2,1-5H3/t14-/m0/s1.
What are the key properties of N-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxypropan-2-imine?
N-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxypropan-2-imine has a molecular weight of 289.42 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxypropan-2-imine is sourced from PubChem (CID 16758242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).