(2E,3E,5Z)-2-ethylidene-4-(4-methylpiperazin-1-yl)hepta-3,5-dienenitrile

C14H21N3 — CID 142101610

IUPAC(2E,3E,5Z)-2-ethylidene-4-(4-methylpiperazin-1-yl)hepta-3,5-dienenitrile
SMILESC/C=C\C(=C/C(C#N)=C\C)N1CCN(C)CC1
InChIInChI=1S/C14H21N3/c1-4-6-14(11-13(5-2)12-15)17-9-7-16(3)8-10-17/h4-6,11H,7-10H2,1-3H3/b6-4-,13-5+,14-11+
InChIKeyLAQORRVYLGGOQS-FQMYLEAHSA-N
MW231.34 g/mol
LogP2.16
Rot. Bonds3

About (2E,3E,5Z)-2-ethylidene-4-(4-methylpiperazin-1-yl)hepta-3,5-dienenitrile

(2E,3E,5Z)-2-ethylidene-4-(4-methylpiperazin-1-yl)hepta-3,5-dienenitrile (PubChem CID 142101610) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (2E,3E,5Z)-2-ethylidene-4-(4-methylpiperazin-1-yl)hepta-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3E,5Z)-2-ethylidene-4-(4-methylpiperazin-1-yl)hepta-3,5-dienenitrile
PubChem CID142101610
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name(2E,3E,5Z)-2-ethylidene-4-(4-methylpiperazin-1-yl)hepta-3,5-dienenitrile
SMILESC/C=C\C(=C/C(C#N)=C\C)N1CCN(C)CC1
InChIInChI=1S/C14H21N3/c1-4-6-14(11-13(5-2)12-15)17-9-7-16(3)8-10-17/h4-6,11H,7-10H2,1-3H3/b6-4-,13-5+,14-11+
InChIKeyLAQORRVYLGGOQS-FQMYLEAHSA-N
XLogP2.16
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3E,5Z)-2-ethylidene-4-(4-methylpiperazin-1-yl)hepta-3,5-dienenitrile?
The IUPAC name of (2E,3E,5Z)-2-ethylidene-4-(4-methylpiperazin-1-yl)hepta-3,5-dienenitrile (CID 142101610) is (2E,3E,5Z)-2-ethylidene-4-(4-methylpiperazin-1-yl)hepta-3,5-dienenitrile.
What is the SMILES notation for (2E,3E,5Z)-2-ethylidene-4-(4-methylpiperazin-1-yl)hepta-3,5-dienenitrile?
The canonical SMILES for (2E,3E,5Z)-2-ethylidene-4-(4-methylpiperazin-1-yl)hepta-3,5-dienenitrile is C/C=C\C(=C/C(C#N)=C\C)N1CCN(C)CC1.
What is the InChIKey of (2E,3E,5Z)-2-ethylidene-4-(4-methylpiperazin-1-yl)hepta-3,5-dienenitrile?
The InChIKey is LAQORRVYLGGOQS-FQMYLEAHSA-N. The full InChI is InChI=1S/C14H21N3/c1-4-6-14(11-13(5-2)12-15)17-9-7-16(3)8-10-17/h4-6,11H,7-10H2,1-3H3/b6-4-,13-5+,14-11+.
What are the key properties of (2E,3E,5Z)-2-ethylidene-4-(4-methylpiperazin-1-yl)hepta-3,5-dienenitrile?
(2E,3E,5Z)-2-ethylidene-4-(4-methylpiperazin-1-yl)hepta-3,5-dienenitrile has a molecular weight of 231.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E,5Z)-2-ethylidene-4-(4-methylpiperazin-1-yl)hepta-3,5-dienenitrile is sourced from PubChem (CID 142101610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).