4-chloro-N-[2-(5-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]benzamide;dihydrochloride

C23H30Cl3N3O — CID 139677933

IUPAC4-chloro-N-[2-(5-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCCc1cccc2c1CCCC2N1CCNCC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3O.2ClH/c24-19-9-7-18(8-10-19)23(28)26-12-11-17-3-1-5-21-20(17)4-2-6-22(21)27-15-13-25-14-16-27;;/h1,3,5,7-10,22,25H,2,4,6,11-16H2,(H,26,28);2*1H
InChIKeyTWHADJVECYSWEM-UHFFFAOYSA-N
MW470.87 g/mol
LogP4.44
Rot. Bonds5

About 4-chloro-N-[2-(5-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]benzamide;dihydrochloride

4-chloro-N-[2-(5-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]benzamide;dihydrochloride (PubChem CID 139677933) has the molecular formula C23H30Cl3N3O and a molecular weight of 470.87 g/mol. Its IUPAC name is 4-chloro-N-[2-(5-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name4-chloro-N-[2-(5-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]benzamide;dihydrochloride
PubChem CID139677933
Molecular FormulaC23H30Cl3N3O
Molecular Weight470.87 g/mol
Exact Mass469.15
IUPAC Name4-chloro-N-[2-(5-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCCc1cccc2c1CCCC2N1CCNCC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN3O.2ClH/c24-19-9-7-18(8-10-19)23(28)26-12-11-17-3-1-5-21-20(17)4-2-6-22(21)27-15-13-25-14-16-27;;/h1,3,5,7-10,22,25H,2,4,6,11-16H2,(H,26,28);2*1H
InChIKeyTWHADJVECYSWEM-UHFFFAOYSA-N
XLogP4.44
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.87
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(5-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]benzamide;dihydrochloride?
The IUPAC name of 4-chloro-N-[2-(5-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]benzamide;dihydrochloride (CID 139677933) is 4-chloro-N-[2-(5-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]benzamide;dihydrochloride.
What is the SMILES notation for 4-chloro-N-[2-(5-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]benzamide;dihydrochloride?
The canonical SMILES for 4-chloro-N-[2-(5-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]benzamide;dihydrochloride is Cl.Cl.O=C(NCCc1cccc2c1CCCC2N1CCNCC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(5-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]benzamide;dihydrochloride?
The InChIKey is TWHADJVECYSWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O.2ClH/c24-19-9-7-18(8-10-19)23(28)26-12-11-17-3-1-5-21-20(17)4-2-6-22(21)27-15-13-25-14-16-27;;/h1,3,5,7-10,22,25H,2,4,6,11-16H2,(H,26,28);2*1H.
What are the key properties of 4-chloro-N-[2-(5-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]benzamide;dihydrochloride?
4-chloro-N-[2-(5-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]benzamide;dihydrochloride has a molecular weight of 470.87 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(5-piperazin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]benzamide;dihydrochloride is sourced from PubChem (CID 139677933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).