3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile

C18H25N3 — CID 3040008

IUPAC3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(c2ccc3c(c2)CCCCC3)CC1
InChIInChI=1S/C18H25N3/c19-9-4-10-20-11-13-21(14-12-20)18-8-7-16-5-2-1-3-6-17(16)15-18/h7-8,15H,1-6,10-14H2
InChIKeyHODNVETVIQGIKP-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.99
Rot. Bonds3

About 3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile

3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile (PubChem CID 3040008) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile
PubChem CID3040008
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(c2ccc3c(c2)CCCCC3)CC1
InChIInChI=1S/C18H25N3/c19-9-4-10-20-11-13-21(14-12-20)18-8-7-16-5-2-1-3-6-17(16)15-18/h7-8,15H,1-6,10-14H2
InChIKeyHODNVETVIQGIKP-UHFFFAOYSA-N
XLogP2.99
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile (CID 3040008) is 3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile is N#CCCN1CCN(c2ccc3c(c2)CCCCC3)CC1.
What is the InChIKey of 3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile?
The InChIKey is HODNVETVIQGIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c19-9-4-10-20-11-13-21(14-12-20)18-8-7-16-5-2-1-3-6-17(16)15-18/h7-8,15H,1-6,10-14H2.
What are the key properties of 3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile?
3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile has a molecular weight of 283.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 3040008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).