(2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one

C17H32N2O — CID 99811252

IUPAC(2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCCCCC1)N1CCCC(C)(C)CC1
InChIInChI=1S/C17H32N2O/c1-15(16(20)19-11-6-4-5-7-12-19)18-13-8-9-17(2,3)10-14-18/h15H,4-14H2,1-3H3/t15-/m1/s1
InChIKeyPPZAAINAXUHDBQ-OAHLLOKOSA-N
MW280.46 g/mol
LogP3.29
Rot. Bonds2

About (2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one

(2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one (PubChem CID 99811252) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one
PubChem CID99811252
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name(2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCCCCC1)N1CCCC(C)(C)CC1
InChIInChI=1S/C17H32N2O/c1-15(16(20)19-11-6-4-5-7-12-19)18-13-8-9-17(2,3)10-14-18/h15H,4-14H2,1-3H3/t15-/m1/s1
InChIKeyPPZAAINAXUHDBQ-OAHLLOKOSA-N
XLogP3.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one?
The IUPAC name of (2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one (CID 99811252) is (2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one?
The canonical SMILES for (2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one is C[C@H](C(=O)N1CCCCCC1)N1CCCC(C)(C)CC1.
What is the InChIKey of (2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one?
The InChIKey is PPZAAINAXUHDBQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H32N2O/c1-15(16(20)19-11-6-4-5-7-12-19)18-13-8-9-17(2,3)10-14-18/h15H,4-14H2,1-3H3/t15-/m1/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one?
(2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one has a molecular weight of 280.46 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one is sourced from PubChem (CID 99811252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).