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

C21H27FN4 — CID 89085321

IUPACN-[(5Z,6E)-3-(4-amino-3-fluorocyclohexa-2,4-dien-1-yl)-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
SMILESC=C/C=c1/cc(C2C=C(F)C(N)=CC2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C21H27FN4/c1-2-3-15-10-16(14-4-5-20(24)19(22)11-14)12-21(18(15)13-23)26-17-6-8-25-9-7-17/h2-3,5,10-14,17,25-26H,1,4,6-9,23-24H2/b15-3-,18-13+
InChIKeyZPPZOJKVCDCUMB-WFFYGOAKSA-N
MW354.47 g/mol
LogP1.70
Rot. Bonds4

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

N-[(5Z,6E)-3-(4-amino-3-fluorocyclohexa-2,4-dien-1-yl)-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine (PubChem CID 89085321) has the molecular formula C21H27FN4 and a molecular weight of 354.47 g/mol. Its IUPAC name is N-[(5Z,6E)-3-(4-amino-3-fluorocyclohexa-2,4-dien-1-yl)-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(5Z,6E)-3-(4-amino-3-fluorocyclohexa-2,4-dien-1-yl)-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
PubChem CID89085321
Molecular FormulaC21H27FN4
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC NameN-[(5Z,6E)-3-(4-amino-3-fluorocyclohexa-2,4-dien-1-yl)-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
SMILESC=C/C=c1/cc(C2C=C(F)C(N)=CC2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C21H27FN4/c1-2-3-15-10-16(14-4-5-20(24)19(22)11-14)12-21(18(15)13-23)26-17-6-8-25-9-7-17/h2-3,5,10-14,17,25-26H,1,4,6-9,23-24H2/b15-3-,18-13+
InChIKeyZPPZOJKVCDCUMB-WFFYGOAKSA-N
XLogP1.70
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[(5Z,6E)-3-(4-amino-3-fluorocyclohexa-2,4-dien-1-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-(4-amino-3-fluorocyclohexa-2,4-dien-1-yl)-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The IUPAC name of N-[(5Z,6E)-3-(4-amino-3-fluorocyclohexa-2,4-dien-1-yl)-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine (CID 89085321) is N-[(5Z,6E)-3-(4-amino-3-fluorocyclohexa-2,4-dien-1-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-(4-amino-3-fluorocyclohexa-2,4-dien-1-yl)-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The canonical SMILES for N-[(5Z,6E)-3-(4-amino-3-fluorocyclohexa-2,4-dien-1-yl)-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine is C=C/C=c1/cc(C2C=C(F)C(N)=CC2)cc(NC2CCNCC2)/c1=C/N.
What is the InChIKey of N-[(5Z,6E)-3-(4-amino-3-fluorocyclohexa-2,4-dien-1-yl)-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The InChIKey is ZPPZOJKVCDCUMB-WFFYGOAKSA-N. The full InChI is InChI=1S/C21H27FN4/c1-2-3-15-10-16(14-4-5-20(24)19(22)11-14)12-21(18(15)13-23)26-17-6-8-25-9-7-17/h2-3,5,10-14,17,25-26H,1,4,6-9,23-24H2/b15-3-,18-13+.
What are the key properties of N-[(5Z,6E)-3-(4-amino-3-fluorocyclohexa-2,4-dien-1-yl)-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
N-[(5Z,6E)-3-(4-amino-3-fluorocyclohexa-2,4-dien-1-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 1.70, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z,6E)-3-(4-amino-3-fluorocyclohexa-2,4-dien-1-yl)-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine is sourced from PubChem (CID 89085321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).