4-(1,4-diazepan-1-ylmethyl)-2-propan-2-yl-1,3-oxazole;dihydrochloride

C12H23Cl2N3O — CID 154904151

IUPAC4-(1,4-diazepan-1-ylmethyl)-2-propan-2-yl-1,3-oxazole;dihydrochloride
SMILESCC(C)c1nc(CN2CCCNCC2)co1.Cl.Cl
InChIInChI=1S/C12H21N3O.2ClH/c1-10(2)12-14-11(9-16-12)8-15-6-3-4-13-5-7-15;;/h9-10,13H,3-8H2,1-2H3;2*1H
InChIKeyATVAQGUKKPWEIL-UHFFFAOYSA-N
MW296.24 g/mol
LogP2.44
Rot. Bonds3

About 4-(1,4-diazepan-1-ylmethyl)-2-propan-2-yl-1,3-oxazole;dihydrochloride

4-(1,4-diazepan-1-ylmethyl)-2-propan-2-yl-1,3-oxazole;dihydrochloride (PubChem CID 154904151) has the molecular formula C12H23Cl2N3O and a molecular weight of 296.24 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-ylmethyl)-2-propan-2-yl-1,3-oxazole;dihydrochloride.

Molecular Properties

Compound Name4-(1,4-diazepan-1-ylmethyl)-2-propan-2-yl-1,3-oxazole;dihydrochloride
PubChem CID154904151
Molecular FormulaC12H23Cl2N3O
Molecular Weight296.24 g/mol
Exact Mass295.12
IUPAC Name4-(1,4-diazepan-1-ylmethyl)-2-propan-2-yl-1,3-oxazole;dihydrochloride
SMILESCC(C)c1nc(CN2CCCNCC2)co1.Cl.Cl
InChIInChI=1S/C12H21N3O.2ClH/c1-10(2)12-14-11(9-16-12)8-15-6-3-4-13-5-7-15;;/h9-10,13H,3-8H2,1-2H3;2*1H
InChIKeyATVAQGUKKPWEIL-UHFFFAOYSA-N
XLogP2.44
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,4-diazepan-1-ylmethyl)-2-methyl-1,3-oxazole
CID 121209349
4-(piperidin-4-ylmethyl)-2-propan-2-yl-1,3-oxazole
CID 84734262
2-cyclopropyl-4-(piperazin-1-ylmethyl)-1,3-oxazole
CID 82507423
4-[[3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]methyl]-2-propan-2-yl-1,3-oxazole
CID 131946531
1'-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 77080326
[(3R)-1-[1-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95557907
3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride
CID 54592664
4-[[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]methyl]-2-propan-2-yl-1,3-oxazole
CID 91834020
1-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]piperazine;tetrahydrochloride
CID 18770451
8-methyl-2-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 74232786
2-(1,4-diazepan-1-ylmethyl)quinoline
CID 15941168
4-(pyrrolidin-1-ylmethyl)-1,3-oxazol-2-amine
CID 117190893

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-ylmethyl)-2-propan-2-yl-1,3-oxazole;dihydrochloride?
The IUPAC name of 4-(1,4-diazepan-1-ylmethyl)-2-propan-2-yl-1,3-oxazole;dihydrochloride (CID 154904151) is 4-(1,4-diazepan-1-ylmethyl)-2-propan-2-yl-1,3-oxazole;dihydrochloride.
What is the SMILES notation for 4-(1,4-diazepan-1-ylmethyl)-2-propan-2-yl-1,3-oxazole;dihydrochloride?
The canonical SMILES for 4-(1,4-diazepan-1-ylmethyl)-2-propan-2-yl-1,3-oxazole;dihydrochloride is CC(C)c1nc(CN2CCCNCC2)co1.Cl.Cl.
What is the InChIKey of 4-(1,4-diazepan-1-ylmethyl)-2-propan-2-yl-1,3-oxazole;dihydrochloride?
The InChIKey is ATVAQGUKKPWEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O.2ClH/c1-10(2)12-14-11(9-16-12)8-15-6-3-4-13-5-7-15;;/h9-10,13H,3-8H2,1-2H3;2*1H.
What are the key properties of 4-(1,4-diazepan-1-ylmethyl)-2-propan-2-yl-1,3-oxazole;dihydrochloride?
4-(1,4-diazepan-1-ylmethyl)-2-propan-2-yl-1,3-oxazole;dihydrochloride has a molecular weight of 296.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-ylmethyl)-2-propan-2-yl-1,3-oxazole;dihydrochloride is sourced from PubChem (CID 154904151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).