2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride

C18H30Cl2N4O — CID 119414859

IUPAC2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride
SMILESCl.Cl.O=C(CN1CCN(Cc2ccccc2)CC1)N1CCCNCC1
InChIInChI=1S/C18H28N4O.2ClH/c23-18(22-9-4-7-19-8-10-22)16-21-13-11-20(12-14-21)15-17-5-2-1-3-6-17;;/h1-3,5-6,19H,4,7-16H2;2*1H
InChIKeyBXAOEOHDWVGBAP-UHFFFAOYSA-N
MW389.37 g/mol
LogP1.47
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride

2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride (PubChem CID 119414859) has the molecular formula C18H30Cl2N4O and a molecular weight of 389.37 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride
PubChem CID119414859
Molecular FormulaC18H30Cl2N4O
Molecular Weight389.37 g/mol
Exact Mass388.18
IUPAC Name2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride
SMILESCl.Cl.O=C(CN1CCN(Cc2ccccc2)CC1)N1CCCNCC1
InChIInChI=1S/C18H28N4O.2ClH/c23-18(22-9-4-7-19-8-10-22)16-21-13-11-20(12-14-21)15-17-5-2-1-3-6-17;;/h1-3,5-6,19H,4,7-16H2;2*1H
InChIKeyBXAOEOHDWVGBAP-UHFFFAOYSA-N
XLogP1.47
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
3-(4-benzylpiperazin-1-yl)-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982250
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
1-(1,4-diazepan-1-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63153181
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
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CID 62833648
2-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 30863583
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120981256
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015706
cadmium(2+);1,8-dibenzyl-1,4,8,11-tetrazacyclotetradecane;methanol;dinitrate
CID 139155101

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride (CID 119414859) is 2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride is Cl.Cl.O=C(CN1CCN(Cc2ccccc2)CC1)N1CCCNCC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride?
The InChIKey is BXAOEOHDWVGBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.2ClH/c23-18(22-9-4-7-19-8-10-22)16-21-13-11-20(12-14-21)15-17-5-2-1-3-6-17;;/h1-3,5-6,19H,4,7-16H2;2*1H.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride?
2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride has a molecular weight of 389.37 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119414859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).