2-[7-(4-ethylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile

C19H24N4 — CID 3596034

IUPAC2-[7-(4-ethylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
SMILESCCN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1
InChIInChI=1S/C19H24N4/c1-2-22-7-9-23(10-8-22)19-6-5-15-3-4-16(11-17(15)12-19)18(13-20)14-21/h11-12,15H,2-10H2,1H3
InChIKeySNLWWZFCBNHEJV-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.98
Rot. Bonds2

About 2-[7-(4-ethylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile

2-[7-(4-ethylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile (PubChem CID 3596034) has the molecular formula C19H24N4 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-[7-(4-ethylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[7-(4-ethylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
PubChem CID3596034
Molecular FormulaC19H24N4
Molecular Weight308.43 g/mol
Exact Mass308.20
IUPAC Name2-[7-(4-ethylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile
SMILESCCN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1
InChIInChI=1S/C19H24N4/c1-2-22-7-9-23(10-8-22)19-6-5-15-3-4-16(11-17(15)12-19)18(13-20)14-21/h11-12,15H,2-10H2,1H3
InChIKeySNLWWZFCBNHEJV-UHFFFAOYSA-N
XLogP2.98
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-ethylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[7-(4-ethylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile (CID 3596034) is 2-[7-(4-ethylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[7-(4-ethylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[7-(4-ethylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile is CCN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1.
What is the InChIKey of 2-[7-(4-ethylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
The InChIKey is SNLWWZFCBNHEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4/c1-2-22-7-9-23(10-8-22)19-6-5-15-3-4-16(11-17(15)12-19)18(13-20)14-21/h11-12,15H,2-10H2,1H3.
What are the key properties of 2-[7-(4-ethylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile?
2-[7-(4-ethylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile has a molecular weight of 308.43 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-ethylpiperazin-1-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]propanedinitrile is sourced from PubChem (CID 3596034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).