(3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one

C14H28N2O — CID 93256894

IUPAC(3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one
SMILESC[C@@H](CC(=O)N1CCCNCC1)CC(C)(C)C
InChIInChI=1S/C14H28N2O/c1-12(11-14(2,3)4)10-13(17)16-8-5-6-15-7-9-16/h12,15H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyGEAOAXXILQQRHM-LBPRGKRZSA-N
MW240.39 g/mol
LogP2.27
Rot. Bonds3

About (3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one

(3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one (PubChem CID 93256894) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is (3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name(3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one
PubChem CID93256894
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name(3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one
SMILESC[C@@H](CC(=O)N1CCCNCC1)CC(C)(C)C
InChIInChI=1S/C14H28N2O/c1-12(11-14(2,3)4)10-13(17)16-8-5-6-15-7-9-16/h12,15H,5-11H2,1-4H3/t12-/m0/s1
InChIKeyGEAOAXXILQQRHM-LBPRGKRZSA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3,5,5-trimethyl-1-piperazin-1-ylhexan-1-one
CID 93256892
3,5,5-trimethyl-1-(3-piperazin-1-ylazetidin-1-yl)hexan-1-one
CID 66203790
1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
CID 119418751
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide
CID 119416513
4-amino-3-methyl-1-piperazin-1-ylbutan-1-one
CID 81072124
1-(3,3-dimethylpiperazin-1-yl)-3,5,5-trimethylhexan-1-one
CID 79507159
4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61405418
3-hydroxy-1-piperazin-1-ylbutan-1-one
CID 10583332
1-(1,4-diazepan-1-yl)-2,2,4-trimethylpentan-1-one;hydrochloride
CID 119415827
3-methoxy-1-piperazin-1-ylbutan-1-one
CID 82504294
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one
CID 63595847

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one?
The IUPAC name of (3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one (CID 93256894) is (3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for (3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one?
The canonical SMILES for (3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one is C[C@@H](CC(=O)N1CCCNCC1)CC(C)(C)C.
What is the InChIKey of (3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one?
The InChIKey is GEAOAXXILQQRHM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H28N2O/c1-12(11-14(2,3)4)10-13(17)16-8-5-6-15-7-9-16/h12,15H,5-11H2,1-4H3/t12-/m0/s1.
What are the key properties of (3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one?
(3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one has a molecular weight of 240.39 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 93256894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).