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

C20H25FN4 — CID 89085533

IUPACN-[(5Z,6E)-6-(aminomethylidene)-3-(2-fluoro-1,2-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
SMILESC=C/C=c1/cc(C2=CC(F)NC=C2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C20H25FN4/c1-2-3-15-10-16(14-4-9-24-20(21)12-14)11-19(18(15)13-22)25-17-5-7-23-8-6-17/h2-4,9-13,17,20,23-25H,1,5-8,22H2/b15-3-,18-13+
InChIKeyOIECDZAJECSXHE-WFFYGOAKSA-N
MW340.45 g/mol
LogP1.31
Rot. Bonds4

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

N-[(5Z,6E)-6-(aminomethylidene)-3-(2-fluoro-1,2-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine (PubChem CID 89085533) has the molecular formula C20H25FN4 and a molecular weight of 340.45 g/mol. Its IUPAC name is N-[(5Z,6E)-6-(aminomethylidene)-3-(2-fluoro-1,2-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(5Z,6E)-6-(aminomethylidene)-3-(2-fluoro-1,2-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
PubChem CID89085533
Molecular FormulaC20H25FN4
Molecular Weight340.45 g/mol
Exact Mass340.21
IUPAC NameN-[(5Z,6E)-6-(aminomethylidene)-3-(2-fluoro-1,2-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
SMILESC=C/C=c1/cc(C2=CC(F)NC=C2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C20H25FN4/c1-2-3-15-10-16(14-4-9-24-20(21)12-14)11-19(18(15)13-22)25-17-5-7-23-8-6-17/h2-4,9-13,17,20,23-25H,1,5-8,22H2/b15-3-,18-13+
InChIKeyOIECDZAJECSXHE-WFFYGOAKSA-N
XLogP1.31
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z,6E)-6-(aminomethylidene)-3-(2-fluoro-1,2-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The IUPAC name of N-[(5Z,6E)-6-(aminomethylidene)-3-(2-fluoro-1,2-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine (CID 89085533) is N-[(5Z,6E)-6-(aminomethylidene)-3-(2-fluoro-1,2-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine.
What is the SMILES notation for N-[(5Z,6E)-6-(aminomethylidene)-3-(2-fluoro-1,2-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The canonical SMILES for N-[(5Z,6E)-6-(aminomethylidene)-3-(2-fluoro-1,2-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine is C=C/C=c1/cc(C2=CC(F)NC=C2)cc(NC2CCNCC2)/c1=C/N.
What is the InChIKey of N-[(5Z,6E)-6-(aminomethylidene)-3-(2-fluoro-1,2-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The InChIKey is OIECDZAJECSXHE-WFFYGOAKSA-N. The full InChI is InChI=1S/C20H25FN4/c1-2-3-15-10-16(14-4-9-24-20(21)12-14)11-19(18(15)13-22)25-17-5-7-23-8-6-17/h2-4,9-13,17,20,23-25H,1,5-8,22H2/b15-3-,18-13+.
What are the key properties of N-[(5Z,6E)-6-(aminomethylidene)-3-(2-fluoro-1,2-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
N-[(5Z,6E)-6-(aminomethylidene)-3-(2-fluoro-1,2-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine has a molecular weight of 340.45 g/mol, XLogP of 1.31, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z,6E)-6-(aminomethylidene)-3-(2-fluoro-1,2-dihydropyridin-4-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine is sourced from PubChem (CID 89085533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).