3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile

C23H29N3O2 — CID 54856251

IUPAC3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESCOc1cccc(CN2CCN(CCC#N)CC2)c1OCCc1ccccc1
InChIInChI=1S/C23H29N3O2/c1-27-22-10-5-9-21(19-26-16-14-25(15-17-26)13-6-12-24)23(22)28-18-11-20-7-3-2-4-8-20/h2-5,7-10H,6,11,13-19H2,1H3
InChIKeyIZJTVXIWWUZWNP-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.35
Rot. Bonds9

About 3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile

3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile (PubChem CID 54856251) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
PubChem CID54856251
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESCOc1cccc(CN2CCN(CCC#N)CC2)c1OCCc1ccccc1
InChIInChI=1S/C23H29N3O2/c1-27-22-10-5-9-21(19-26-16-14-25(15-17-26)13-6-12-24)23(22)28-18-11-20-7-3-2-4-8-20/h2-5,7-10H,6,11,13-19H2,1H3
InChIKeyIZJTVXIWWUZWNP-UHFFFAOYSA-N
XLogP3.35
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856483
3-[4-[[2-(3-phenylpropoxy)naphthalen-1-yl]methyl]piperazin-1-yl]propanenitrile
CID 54856302
3-[4-[(3-methoxy-2-propoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 54856112
1-[3-methoxy-2-(2-phenylethoxy)phenyl]-N-[(2-methylphenyl)methyl]methanamine
CID 54803600
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2223715
3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine
CID 54855901
3-[4-[[2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]propan-1-amine
CID 54855920
1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine;dihydrochloride
CID 155541951
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
1-[2-(2-benzylphenoxy)ethyl]-4-[(2,6-dimethoxyphenyl)methyl]piperazine
CID 139743298

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile (CID 54856251) is 3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile is COc1cccc(CN2CCN(CCC#N)CC2)c1OCCc1ccccc1.
What is the InChIKey of 3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
The InChIKey is IZJTVXIWWUZWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-27-22-10-5-9-21(19-26-16-14-25(15-17-26)13-6-12-24)23(22)28-18-11-20-7-3-2-4-8-20/h2-5,7-10H,6,11,13-19H2,1H3.
What are the key properties of 3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile?
3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile has a molecular weight of 379.50 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-methoxy-2-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54856251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).