3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile

C27H31N3O — CID 54856302

IUPAC3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(Cc2c(OCCCc3ccccc3)ccc3ccccc23)CC1
InChIInChI=1S/C27H31N3O/c28-15-7-16-29-17-19-30(20-18-29)22-26-25-12-5-4-11-24(25)13-14-27(26)31-21-6-10-23-8-2-1-3-9-23/h1-5,8-9,11-14H,6-7,10,16-22H2
InChIKeyBZFOEPHHRVSGSW-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.88
Rot. Bonds9

About 3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile

3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile (PubChem CID 54856302) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile
PubChem CID54856302
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(Cc2c(OCCCc3ccccc3)ccc3ccccc23)CC1
InChIInChI=1S/C27H31N3O/c28-15-7-16-29-17-19-30(20-18-29)22-26-25-12-5-4-11-24(25)13-14-27(26)31-21-6-10-23-8-2-1-3-9-23/h1-5,8-9,11-14H,6-7,10,16-22H2
InChIKeyBZFOEPHHRVSGSW-UHFFFAOYSA-N
XLogP4.88
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856274
3-[4-[[3-bromo-5-methoxy-4-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856408
3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856251
3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856483
2-cyano-N-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]acetamide
CID 22686205
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
3-[4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]propan-1-amine
CID 54855934
5-oxo-1-[[2-(2-phenylethoxy)naphthalen-1-yl]methyl]pyrrolidine-3-carboxylic acid
CID 22680152
3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856256
1-[(2-ethoxynaphthalen-1-yl)methyl]piperidine
CID 141150961
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride
CID 54584728
1-(naphthalen-2-ylmethyl)-4-(3-phenylpropyl)piperazine
CID 59382224

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile (CID 54856302) is 3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile is N#CCCN1CCN(Cc2c(OCCCc3ccccc3)ccc3ccccc23)CC1.
What is the InChIKey of 3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile?
The InChIKey is BZFOEPHHRVSGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c28-15-7-16-29-17-19-30(20-18-29)22-26-25-12-5-4-11-24(25)13-14-27(26)31-21-6-10-23-8-2-1-3-9-23/h1-5,8-9,11-14H,6-7,10,16-22H2.
What are the key properties of 3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile?
3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile has a molecular weight of 413.57 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54856302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).