1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride

C14H28ClN3O — CID 119925291

IUPAC1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
SMILESCC(C(=O)N1CCCCCC1)N1CCCNCC1.Cl
InChIInChI=1S/C14H27N3O.ClH/c1-13(16-11-6-7-15-8-12-16)14(18)17-9-4-2-3-5-10-17;/h13,15H,2-12H2,1H3;1H
InChIKeyLBJPEZNMLUHKGD-UHFFFAOYSA-N
MW289.85 g/mol
LogP1.49
Rot. Bonds2

About 1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride

1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride (PubChem CID 119925291) has the molecular formula C14H28ClN3O and a molecular weight of 289.85 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
PubChem CID119925291
Molecular FormulaC14H28ClN3O
Molecular Weight289.85 g/mol
Exact Mass289.19
IUPAC Name1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
SMILESCC(C(=O)N1CCCCCC1)N1CCCNCC1.Cl
InChIInChI=1S/C14H27N3O.ClH/c1-13(16-11-6-7-15-8-12-16)14(18)17-9-4-2-3-5-10-17;/h13,15H,2-12H2,1H3;1H
InChIKeyLBJPEZNMLUHKGD-UHFFFAOYSA-N
XLogP1.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.85
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-morpholin-4-yl-2-piperazin-1-ylpropan-1-one;dihydrochloride
CID 50988307
3-methyl-1-piperazin-1-yl-2-piperidin-1-ylbutan-1-one;dihydrochloride
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2-(2,8-diazaspiro[5.5]undecan-2-yl)-1-piperidin-1-ylpropan-1-one
CID 102850231
1-(3,5-dimethylpiperidin-1-yl)-2-piperazin-1-ylpropan-1-one
CID 43130716
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one;dihydrochloride
CID 119416321
N-cyclopropyl-2-(1,4-diazepan-1-yl)propanamide;hydrochloride
CID 119925326
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-piperazin-1-ylpropan-1-one
CID 43592282
1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-one
CID 43083770
1-(azepan-1-yl)-2-(4-hydroxypiperidin-1-yl)propan-1-one
CID 60676901
1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride
CID 119415773
(2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one
CID 99811252
2-[4-(hydroxymethyl)piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 60769000

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride (CID 119925291) is 1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride is CC(C(=O)N1CCCCCC1)N1CCCNCC1.Cl.
What is the InChIKey of 1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride?
The InChIKey is LBJPEZNMLUHKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O.ClH/c1-13(16-11-6-7-15-8-12-16)14(18)17-9-4-2-3-5-10-17;/h13,15H,2-12H2,1H3;1H.
What are the key properties of 1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride?
1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride has a molecular weight of 289.85 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(1,4-diazepan-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119925291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).