N-[(5Z,6E)-3-[(3E,5Z)-6-amino-7,7-difluorohepta-3,5-dien-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine

C22H30F2N4 — CID 89085346

IUPACN-[(5Z,6E)-3-[(3E,5Z)-6-amino-7,7-difluorohepta-3,5-dien-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
SMILESC=C/C=c1/cc(/C(=C/C=C(\N)C(F)F)CC)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C22H30F2N4/c1-3-5-16-12-17(15(4-2)6-7-20(26)22(23)24)13-21(19(16)14-25)28-18-8-10-27-11-9-18/h3,5-7,12-14,18,22,27-28H,1,4,8-11,25-26H2,2H3/b15-6+,16-5-,19-14+,20-7-
InChIKeyGYNIXLZZZDUNMH-VYPHWPBGSA-N
MW388.51 g/mol
LogP2.41
Rot. Bonds7

About N-[(5Z,6E)-3-[(3E,5Z)-6-amino-7,7-difluorohepta-3,5-dien-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine

N-[(5Z,6E)-3-[(3E,5Z)-6-amino-7,7-difluorohepta-3,5-dien-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine (PubChem CID 89085346) has the molecular formula C22H30F2N4 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-[(5Z,6E)-3-[(3E,5Z)-6-amino-7,7-difluorohepta-3,5-dien-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(5Z,6E)-3-[(3E,5Z)-6-amino-7,7-difluorohepta-3,5-dien-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
PubChem CID89085346
Molecular FormulaC22H30F2N4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC NameN-[(5Z,6E)-3-[(3E,5Z)-6-amino-7,7-difluorohepta-3,5-dien-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
SMILESC=C/C=c1/cc(/C(=C/C=C(\N)C(F)F)CC)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C22H30F2N4/c1-3-5-16-12-17(15(4-2)6-7-20(26)22(23)24)13-21(19(16)14-25)28-18-8-10-27-11-9-18/h3,5-7,12-14,18,22,27-28H,1,4,8-11,25-26H2,2H3/b15-6+,16-5-,19-14+,20-7-
InChIKeyGYNIXLZZZDUNMH-VYPHWPBGSA-N
XLogP2.41
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(5Z,6E)-3-[(3E,5Z)-6-amino-7,7-difluorohepta-3,5-dien-3-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-[(3E,5Z)-6-amino-7,7-difluorohepta-3,5-dien-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The IUPAC name of N-[(5Z,6E)-3-[(3E,5Z)-6-amino-7,7-difluorohepta-3,5-dien-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine (CID 89085346) is N-[(5Z,6E)-3-[(3E,5Z)-6-amino-7,7-difluorohepta-3,5-dien-3-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-[(3E,5Z)-6-amino-7,7-difluorohepta-3,5-dien-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The canonical SMILES for N-[(5Z,6E)-3-[(3E,5Z)-6-amino-7,7-difluorohepta-3,5-dien-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine is C=C/C=c1/cc(/C(=C/C=C(\N)C(F)F)CC)cc(NC2CCNCC2)/c1=C/N.
What is the InChIKey of N-[(5Z,6E)-3-[(3E,5Z)-6-amino-7,7-difluorohepta-3,5-dien-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
The InChIKey is GYNIXLZZZDUNMH-VYPHWPBGSA-N. The full InChI is InChI=1S/C22H30F2N4/c1-3-5-16-12-17(15(4-2)6-7-20(26)22(23)24)13-21(19(16)14-25)28-18-8-10-27-11-9-18/h3,5-7,12-14,18,22,27-28H,1,4,8-11,25-26H2,2H3/b15-6+,16-5-,19-14+,20-7-.
What are the key properties of N-[(5Z,6E)-3-[(3E,5Z)-6-amino-7,7-difluorohepta-3,5-dien-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine?
N-[(5Z,6E)-3-[(3E,5Z)-6-amino-7,7-difluorohepta-3,5-dien-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine has a molecular weight of 388.51 g/mol, XLogP of 2.41, 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-[(3E,5Z)-6-amino-7,7-difluorohepta-3,5-dien-3-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine is sourced from PubChem (CID 89085346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).