3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile

C22H25FN4 — CID 89085504

IUPAC3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
SMILESC=C/C=c1/cc(C2C=C(C#N)C(F)=CC2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C22H25FN4/c1-2-3-16-11-17(15-4-5-21(23)18(10-15)13-24)12-22(20(16)14-25)27-19-6-8-26-9-7-19/h2-3,5,10-12,14-15,19,26-27H,1,4,6-9,25H2/b16-3-,20-14+
InChIKeyHKJAIXMLHHJTQZ-HVKSWSGESA-N
MW364.47 g/mol
LogP2.30
Rot. Bonds4

About 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile

3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile (PubChem CID 89085504) has the molecular formula C22H25FN4 and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
PubChem CID89085504
Molecular FormulaC22H25FN4
Molecular Weight364.47 g/mol
Exact Mass364.21
IUPAC Name3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile
SMILESC=C/C=c1/cc(C2C=C(C#N)C(F)=CC2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C22H25FN4/c1-2-3-16-11-17(15-4-5-21(23)18(10-15)13-24)12-22(20(16)14-25)27-19-6-8-26-9-7-19/h2-3,5,10-12,14-15,19,26-27H,1,4,6-9,25H2/b16-3-,20-14+
InChIKeyHKJAIXMLHHJTQZ-HVKSWSGESA-N
XLogP2.30
TPSA73.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile (CID 89085504) is 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile is C=C/C=c1/cc(C2C=C(C#N)C(F)=CC2)cc(NC2CCNCC2)/c1=C/N.
What is the InChIKey of 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is HKJAIXMLHHJTQZ-HVKSWSGESA-N. The full InChI is InChI=1S/C22H25FN4/c1-2-3-16-11-17(15-4-5-21(23)18(10-15)13-24)12-22(20(16)14-25)27-19-6-8-26-9-7-19/h2-3,5,10-12,14-15,19,26-27H,1,4,6-9,25H2/b16-3-,20-14+.
What are the key properties of 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile?
3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 364.47 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 89085504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).