N-[(5Z,6E)-3-[(2Z,4E)-2-amino-1-fluorohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine

C22H31FN4 — CID 89085351

IUPACN-[(5Z,6E)-3-[(2Z,4E)-2-amino-1-fluorohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
SMILESC=C/C=c1/cc(C(/C=C(\N)CF)=C/CC)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C22H31FN4/c1-3-5-16(12-19(25)14-23)18-11-17(6-4-2)21(15-24)22(13-18)27-20-7-9-26-10-8-20/h4-6,11-13,15,20,26-27H,2-3,7-10,14,24-25H2,1H3/b16-5+,17-6-,19-12-,21-15+
InChIKeyZLJYADFNIGJICS-UBAIVOSHSA-N
MW370.52 g/mol
LogP2.12
Rot. Bonds7

About N-[(5Z,6E)-3-[(2Z,4E)-2-amino-1-fluorohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine

N-[(5Z,6E)-3-[(2Z,4E)-2-amino-1-fluorohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine (PubChem CID 89085351) has the molecular formula C22H31FN4 and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[(5Z,6E)-3-[(2Z,4E)-2-amino-1-fluorohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(5Z,6E)-3-[(2Z,4E)-2-amino-1-fluorohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
PubChem CID89085351
Molecular FormulaC22H31FN4
Molecular Weight370.52 g/mol
Exact Mass370.25
IUPAC NameN-[(5Z,6E)-3-[(2Z,4E)-2-amino-1-fluorohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
SMILESC=C/C=c1/cc(C(/C=C(\N)CF)=C/CC)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C22H31FN4/c1-3-5-16(12-19(25)14-23)18-11-17(6-4-2)21(15-24)22(13-18)27-20-7-9-26-10-8-20/h4-6,11-13,15,20,26-27H,2-3,7-10,14,24-25H2,1H3/b16-5+,17-6-,19-12-,21-15+
InChIKeyZLJYADFNIGJICS-UBAIVOSHSA-N
XLogP2.12
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z,6E)-3-[(2Z,4E)-2-amino-1-fluorohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The IUPAC name of N-[(5Z,6E)-3-[(2Z,4E)-2-amino-1-fluorohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine (CID 89085351) is N-[(5Z,6E)-3-[(2Z,4E)-2-amino-1-fluorohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine.
What is the SMILES notation for N-[(5Z,6E)-3-[(2Z,4E)-2-amino-1-fluorohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The canonical SMILES for N-[(5Z,6E)-3-[(2Z,4E)-2-amino-1-fluorohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine is C=C/C=c1/cc(C(/C=C(\N)CF)=C/CC)cc(NC2CCNCC2)/c1=C/N.
What is the InChIKey of N-[(5Z,6E)-3-[(2Z,4E)-2-amino-1-fluorohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The InChIKey is ZLJYADFNIGJICS-UBAIVOSHSA-N. The full InChI is InChI=1S/C22H31FN4/c1-3-5-16(12-19(25)14-23)18-11-17(6-4-2)21(15-24)22(13-18)27-20-7-9-26-10-8-20/h4-6,11-13,15,20,26-27H,2-3,7-10,14,24-25H2,1H3/b16-5+,17-6-,19-12-,21-15+.
What are the key properties of N-[(5Z,6E)-3-[(2Z,4E)-2-amino-1-fluorohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
N-[(5Z,6E)-3-[(2Z,4E)-2-amino-1-fluorohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine has a molecular weight of 370.52 g/mol, XLogP of 2.12, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z,6E)-3-[(2Z,4E)-2-amino-1-fluorohepta-2,4-dien-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine is sourced from PubChem (CID 89085351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).