2-[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]acetonitrile

C11H19N5 — CID 134406746

IUPAC2-[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]acetonitrile
SMILESC/C(N)=C/C=C(\N)N1CCN(CC#N)CC1
InChIInChI=1S/C11H19N5/c1-10(13)2-3-11(14)16-8-6-15(5-4-12)7-9-16/h2-3H,5-9,13-14H2,1H3/b10-2-,11-3+
InChIKeyRNLVJYYSDGNFOP-BODWMKBTSA-N
MW221.31 g/mol
LogP-0.21
Rot. Bonds3

About 2-[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]acetonitrile

2-[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]acetonitrile (PubChem CID 134406746) has the molecular formula C11H19N5 and a molecular weight of 221.31 g/mol. Its IUPAC name is 2-[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]acetonitrile
PubChem CID134406746
Molecular FormulaC11H19N5
Molecular Weight221.31 g/mol
Exact Mass221.16
IUPAC Name2-[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]acetonitrile
SMILESC/C(N)=C/C=C(\N)N1CCN(CC#N)CC1
InChIInChI=1S/C11H19N5/c1-10(13)2-3-11(14)16-8-6-15(5-4-12)7-9-16/h2-3H,5-9,13-14H2,1H3/b10-2-,11-3+
InChIKeyRNLVJYYSDGNFOP-BODWMKBTSA-N
XLogP-0.21
TPSA82.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]acetonitrile (CID 134406746) is 2-[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]acetonitrile is C/C(N)=C/C=C(\N)N1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]acetonitrile?
The InChIKey is RNLVJYYSDGNFOP-BODWMKBTSA-N. The full InChI is InChI=1S/C11H19N5/c1-10(13)2-3-11(14)16-8-6-15(5-4-12)7-9-16/h2-3H,5-9,13-14H2,1H3/b10-2-,11-3+.
What are the key properties of 2-[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]acetonitrile?
2-[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]acetonitrile has a molecular weight of 221.31 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 134406746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).