3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile

C19H29N3O — CID 54856254

IUPAC3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile
SMILESCCCCCOc1cccc(CN2CCN(CCC#N)CC2)c1
InChIInChI=1S/C19H29N3O/c1-2-3-4-15-23-19-8-5-7-18(16-19)17-22-13-11-21(12-14-22)10-6-9-20/h5,7-8,16H,2-4,6,10-15,17H2,1H3
InChIKeyBGTDDKGDEZZEDW-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.29
Rot. Bonds9

About 3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile

3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile (PubChem CID 54856254) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile
PubChem CID54856254
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile
SMILESCCCCCOc1cccc(CN2CCN(CCC#N)CC2)c1
InChIInChI=1S/C19H29N3O/c1-2-3-4-15-23-19-8-5-7-18(16-19)17-22-13-11-21(12-14-22)10-6-9-20/h5,7-8,16H,2-4,6,10-15,17H2,1H3
InChIKeyBGTDDKGDEZZEDW-UHFFFAOYSA-N
XLogP3.29
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.29
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-(2-ethoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856414
3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856519
1-methyl-4-[(3-propoxyphenyl)methyl]piperazine
CID 70470634
4-[[3-(3-cyanopropoxy)phenyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 75514793
3-[4-[[4-(2-phenylethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856483
4-[3-[[(7S)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]methyl]phenoxy]butanenitrile
CID 99835245
1-[4-[(3-hexoxyphenyl)methyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347595
3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856256
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone
CID 4733260
4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile
CID 71866270
3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856379

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile (CID 54856254) is 3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile is CCCCCOc1cccc(CN2CCN(CCC#N)CC2)c1.
What is the InChIKey of 3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile?
The InChIKey is BGTDDKGDEZZEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-2-3-4-15-23-19-8-5-7-18(16-19)17-22-13-11-21(12-14-22)10-6-9-20/h5,7-8,16H,2-4,6,10-15,17H2,1H3.
What are the key properties of 3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile?
3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile has a molecular weight of 315.46 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-pentoxyphenyl)methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54856254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).