(3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile

C18H21N3O — CID 171306560

IUPAC(3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile
SMILESCOc1ccc2cc([C@@H](CC#N)N3CCNCC3)ccc2c1
InChIInChI=1S/C18H21N3O/c1-22-17-5-4-14-12-16(3-2-15(14)13-17)18(6-7-19)21-10-8-20-9-11-21/h2-5,12-13,18,20H,6,8-11H2,1H3/t18-/m1/s1
InChIKeyYZIZERFTQDYUFT-GOSISDBHSA-N
MW295.39 g/mol
LogP2.71
Rot. Bonds4

About (3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile

(3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171306560) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is (3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile
PubChem CID171306560
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name(3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile
SMILESCOc1ccc2cc([C@@H](CC#N)N3CCNCC3)ccc2c1
InChIInChI=1S/C18H21N3O/c1-22-17-5-4-14-12-16(3-2-15(14)13-17)18(6-7-19)21-10-8-20-9-11-21/h2-5,12-13,18,20H,6,8-11H2,1H3/t18-/m1/s1
InChIKeyYZIZERFTQDYUFT-GOSISDBHSA-N
XLogP2.71
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305828
(3S)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropan-1-ol
CID 171189440
1-[(1R)-1-(6-methoxynaphthalen-2-yl)-4-methylpentyl]piperazine
CID 171310667
1-[(1R)-1-(6-methoxynaphthalen-2-yl)pentyl]piperazine
CID 171307368
(3S)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305853
(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305890
1-[(1R)-4,4,4-trifluoro-1-(6-methoxynaphthalen-2-yl)butyl]piperazine;hydrochloride
CID 171168427
(3R)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306598
(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306832
(3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306796
1-[(1R)-1-(6-methoxynaphthalen-2-yl)ethyl]piperazine
CID 171286074
(3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305873

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile (CID 171306560) is (3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile is COc1ccc2cc([C@@H](CC#N)N3CCNCC3)ccc2c1.
What is the InChIKey of (3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is YZIZERFTQDYUFT-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21N3O/c1-22-17-5-4-14-12-16(3-2-15(14)13-17)18(6-7-19)21-10-8-20-9-11-21/h2-5,12-13,18,20H,6,8-11H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile?
(3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 295.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).