3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]azepan-2-one

C16H25N3O2 — CID 79158245

IUPAC3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]azepan-2-one
SMILESCc1ccc(OC2CCCCNC2=O)c(CNC(C)C)n1
InChIInChI=1S/C16H25N3O2/c1-11(2)18-10-13-14(8-7-12(3)19-13)21-15-6-4-5-9-17-16(15)20/h7-8,11,15,18H,4-6,9-10H2,1-3H3,(H,17,20)
InChIKeyXNSVXKZNEYSUCB-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.94
Rot. Bonds5

About 3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]azepan-2-one

3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]azepan-2-one (PubChem CID 79158245) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]azepan-2-one.

Molecular Properties

Compound Name3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]azepan-2-one
PubChem CID79158245
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]azepan-2-one
SMILESCc1ccc(OC2CCCCNC2=O)c(CNC(C)C)n1
InChIInChI=1S/C16H25N3O2/c1-11(2)18-10-13-14(8-7-12(3)19-13)21-15-6-4-5-9-17-16(15)20/h7-8,11,15,18H,4-6,9-10H2,1-3H3,(H,17,20)
InChIKeyXNSVXKZNEYSUCB-UHFFFAOYSA-N
XLogP1.94
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]azepan-2-one?
The IUPAC name of 3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]azepan-2-one (CID 79158245) is 3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]azepan-2-one.
What is the SMILES notation for 3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]azepan-2-one?
The canonical SMILES for 3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]azepan-2-one is Cc1ccc(OC2CCCCNC2=O)c(CNC(C)C)n1.
What is the InChIKey of 3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]azepan-2-one?
The InChIKey is XNSVXKZNEYSUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11(2)18-10-13-14(8-7-12(3)19-13)21-15-6-4-5-9-17-16(15)20/h7-8,11,15,18H,4-6,9-10H2,1-3H3,(H,17,20).
What are the key properties of 3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]azepan-2-one?
3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]azepan-2-one has a molecular weight of 291.39 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]azepan-2-one is sourced from PubChem (CID 79158245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).