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

C21H27FN4 — CID 89085334

IUPACN-[(5Z,6E)-3-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
SMILESC=C/C=c1/cc(C(/C=C(/F)C=C)=C/N)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C21H27FN4/c1-3-5-15-10-16(17(13-23)11-18(22)4-2)12-21(20(15)14-24)26-19-6-8-25-9-7-19/h3-5,10-14,19,25-26H,1-2,6-9,23-24H2/b15-5-,17-13+,18-11+,20-14+
InChIKeyIEAWMRMFGSBCOG-PAGVBNITSA-N
MW354.47 g/mol
LogP1.85
Rot. Bonds6

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

N-[(5Z,6E)-3-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine (PubChem CID 89085334) has the molecular formula C21H27FN4 and a molecular weight of 354.47 g/mol. Its IUPAC name is N-[(5Z,6E)-3-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(5Z,6E)-3-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
PubChem CID89085334
Molecular FormulaC21H27FN4
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC NameN-[(5Z,6E)-3-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
SMILESC=C/C=c1/cc(C(/C=C(/F)C=C)=C/N)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C21H27FN4/c1-3-5-15-10-16(17(13-23)11-18(22)4-2)12-21(20(15)14-24)26-19-6-8-25-9-7-19/h3-5,10-14,19,25-26H,1-2,6-9,23-24H2/b15-5-,17-13+,18-11+,20-14+
InChIKeyIEAWMRMFGSBCOG-PAGVBNITSA-N
XLogP1.85
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(5Z,6E)-3-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z,6E)-3-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The IUPAC name of N-[(5Z,6E)-3-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine (CID 89085334) is N-[(5Z,6E)-3-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trien-2-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-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The canonical SMILES for N-[(5Z,6E)-3-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine is C=C/C=c1/cc(C(/C=C(/F)C=C)=C/N)cc(NC2CCNCC2)/c1=C/N.
What is the InChIKey of N-[(5Z,6E)-3-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The InChIKey is IEAWMRMFGSBCOG-PAGVBNITSA-N. The full InChI is InChI=1S/C21H27FN4/c1-3-5-15-10-16(17(13-23)11-18(22)4-2)12-21(20(15)14-24)26-19-6-8-25-9-7-19/h3-5,10-14,19,25-26H,1-2,6-9,23-24H2/b15-5-,17-13+,18-11+,20-14+.
What are the key properties of N-[(5Z,6E)-3-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
N-[(5Z,6E)-3-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine has a molecular weight of 354.47 g/mol, XLogP of 1.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z,6E)-3-[(1E,3E)-1-amino-4-fluorohexa-1,3,5-trien-2-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine is sourced from PubChem (CID 89085334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).