1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine

C21H32N2 — CID 6480598

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine
SMILESc1ccc(CN2CCN(C3CCC4CCCCC4C3)CC2)cc1
InChIInChI=1S/C21H32N2/c1-2-6-18(7-3-1)17-22-12-14-23(15-13-22)21-11-10-19-8-4-5-9-20(19)16-21/h1-3,6-7,19-21H,4-5,8-17H2
InChIKeyIQNXNNRFVZNCON-UHFFFAOYSA-N
MW312.50 g/mol
LogP4.16
Rot. Bonds3

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine (PubChem CID 6480598) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine
PubChem CID6480598
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine
SMILESc1ccc(CN2CCN(C3CCC4CCCCC4C3)CC2)cc1
InChIInChI=1S/C21H32N2/c1-2-6-18(7-3-1)17-22-12-14-23(15-13-22)21-11-10-19-8-4-5-9-20(19)16-21/h1-3,6-7,19-21H,4-5,8-17H2
InChIKeyIQNXNNRFVZNCON-UHFFFAOYSA-N
XLogP4.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 784492
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
1-(1-benzylpiperidin-4-yl)-4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine
CID 11896886
1-benzyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazine
CID 1334692
4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 69053980
1-benzyl-4-(4-tert-butylcyclohexyl)piperazine
CID 2846257
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
4-[2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]ethyl]morpholine
CID 171913248
1-(1-benzylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine
CID 1361233

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine (CID 6480598) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine is c1ccc(CN2CCN(C3CCC4CCCCC4C3)CC2)cc1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine?
The InChIKey is IQNXNNRFVZNCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2/c1-2-6-18(7-3-1)17-22-12-14-23(15-13-22)21-11-10-19-8-4-5-9-20(19)16-21/h1-3,6-7,19-21H,4-5,8-17H2.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine has a molecular weight of 312.50 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-benzylpiperazine is sourced from PubChem (CID 6480598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).