(1S,5R)-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride

C18H29Cl2N3O — CID 154894846

IUPAC(1S,5R)-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride
SMILESCl.Cl.c1ccc(OCCN2CCN(CC3[C@H]4CNC[C@@H]34)CC2)cc1
InChIInChI=1S/C18H27N3O.2ClH/c1-2-4-15(5-3-1)22-11-10-20-6-8-21(9-7-20)14-18-16-12-19-13-17(16)18;;/h1-5,16-19H,6-14H2;2*1H/t16-,17+,18?;;
InChIKeyHNKUQNJHZDGCPW-XCQLSYCBSA-N
MW374.36 g/mol
LogP1.99
Rot. Bonds6

About (1S,5R)-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride

(1S,5R)-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride (PubChem CID 154894846) has the molecular formula C18H29Cl2N3O and a molecular weight of 374.36 g/mol. Its IUPAC name is (1S,5R)-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride.

Molecular Properties

Compound Name(1S,5R)-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride
PubChem CID154894846
Molecular FormulaC18H29Cl2N3O
Molecular Weight374.36 g/mol
Exact Mass373.17
IUPAC Name(1S,5R)-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride
SMILESCl.Cl.c1ccc(OCCN2CCN(CC3[C@H]4CNC[C@@H]34)CC2)cc1
InChIInChI=1S/C18H27N3O.2ClH/c1-2-4-15(5-3-1)22-11-10-20-6-8-21(9-7-20)14-18-16-12-19-13-17(16)18;;/h1-5,16-19H,6-14H2;2*1H/t16-,17+,18?;;
InChIKeyHNKUQNJHZDGCPW-XCQLSYCBSA-N
XLogP1.99
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride with MolForge

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Related Compounds

1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
1-(2-bromoethyl)-4-(2-phenoxyethyl)piperazine
CID 80674242
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603
[1-(2-phenoxyethyl)piperidin-4-yl]methanamine;hydrochloride
CID 119909793
1-[(1-methylpiperidin-2-yl)methyl]-4-(2-phenoxyethyl)piperazine
CID 56785924
1-(2-chloroethyl)-4-(2-phenoxyethyl)-1,4-diazepane
CID 63387533
6-methyl-1-(2-phenoxyethyl)-1,4-diazepane
CID 55017624
1-(3-phenoxypropyl)piperazine
CID 2760351
1-(2-phenoxyethyl)piperidin-4-one
CID 70278679
1-(2-phenoxyethyl)-4-(2-phenylethenyl)piperazine
CID 174650325
4-[4-(2-phenoxyethyl)piperazin-1-yl]butanoic acid
CID 119134542
1-(2-methylsulfonylethyl)-4-(2-phenoxyethyl)piperazine
CID 78792856

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride?
The IUPAC name of (1S,5R)-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride (CID 154894846) is (1S,5R)-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride.
What is the SMILES notation for (1S,5R)-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride?
The canonical SMILES for (1S,5R)-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride is Cl.Cl.c1ccc(OCCN2CCN(CC3[C@H]4CNC[C@@H]34)CC2)cc1.
What is the InChIKey of (1S,5R)-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride?
The InChIKey is HNKUQNJHZDGCPW-XCQLSYCBSA-N. The full InChI is InChI=1S/C18H27N3O.2ClH/c1-2-4-15(5-3-1)22-11-10-20-6-8-21(9-7-20)14-18-16-12-19-13-17(16)18;;/h1-5,16-19H,6-14H2;2*1H/t16-,17+,18?;;.
What are the key properties of (1S,5R)-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride?
(1S,5R)-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride has a molecular weight of 374.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane;dihydrochloride is sourced from PubChem (CID 154894846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).