4-N-[1-[(Z)-[(6Z)-4-[2,6-difluoro-3-(methylamino)phenyl]-2-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]amino]ethenyl]-1-N-methylcyclohexane-1,4-diamine

C26H34F2N4 — CID 169236154

IUPAC4-N-[1-[(Z)-[(6Z)-4-[2,6-difluoro-3-(methylamino)phenyl]-2-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]amino]ethenyl]-1-N-methylcyclohexane-1,4-diamine
SMILESC=C(/N=C1/C(CC)=CC(c2c(F)ccc(NC)c2F)=C/C1=C/C)NC1CCC(NC)CC1
InChIInChI=1S/C26H34F2N4/c1-6-17-14-19(24-22(27)12-13-23(30-5)25(24)28)15-18(7-2)26(17)32-16(3)31-21-10-8-20(29-4)9-11-21/h6,12-15,20-21,29-31H,3,7-11H2,1-2,4-5H3/b17-6-,32-26+
InChIKeyQRYZDSKGRUQKFC-XIDCEPOPSA-N
MW440.58 g/mol
LogP5.72
Rot. Bonds7

About 4-N-[1-[(Z)-[(6Z)-4-[2,6-difluoro-3-(methylamino)phenyl]-2-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]amino]ethenyl]-1-N-methylcyclohexane-1,4-diamine

4-N-[1-[(Z)-[(6Z)-4-[2,6-difluoro-3-(methylamino)phenyl]-2-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]amino]ethenyl]-1-N-methylcyclohexane-1,4-diamine (PubChem CID 169236154) has the molecular formula C26H34F2N4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 4-N-[1-[(Z)-[(6Z)-4-[2,6-difluoro-3-(methylamino)phenyl]-2-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]amino]ethenyl]-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[1-[(Z)-[(6Z)-4-[2,6-difluoro-3-(methylamino)phenyl]-2-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]amino]ethenyl]-1-N-methylcyclohexane-1,4-diamine
PubChem CID169236154
Molecular FormulaC26H34F2N4
Molecular Weight440.58 g/mol
Exact Mass440.28
IUPAC Name4-N-[1-[(Z)-[(6Z)-4-[2,6-difluoro-3-(methylamino)phenyl]-2-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]amino]ethenyl]-1-N-methylcyclohexane-1,4-diamine
SMILESC=C(/N=C1/C(CC)=CC(c2c(F)ccc(NC)c2F)=C/C1=C/C)NC1CCC(NC)CC1
InChIInChI=1S/C26H34F2N4/c1-6-17-14-19(24-22(27)12-13-23(30-5)25(24)28)15-18(7-2)26(17)32-16(3)31-21-10-8-20(29-4)9-11-21/h6,12-15,20-21,29-31H,3,7-11H2,1-2,4-5H3/b17-6-,32-26+
InChIKeyQRYZDSKGRUQKFC-XIDCEPOPSA-N
XLogP5.72
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-N-[1-[(Z)-[(6Z)-4-[2,6-difluoro-3-(methylamino)phenyl]-2-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]amino]ethenyl]-1-N-methylcyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(Z)-[(6Z)-4-[2,6-difluoro-3-(methylamino)phenyl]-2-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]amino]ethenyl]-1-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[1-[(Z)-[(6Z)-4-[2,6-difluoro-3-(methylamino)phenyl]-2-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]amino]ethenyl]-1-N-methylcyclohexane-1,4-diamine (CID 169236154) is 4-N-[1-[(Z)-[(6Z)-4-[2,6-difluoro-3-(methylamino)phenyl]-2-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]amino]ethenyl]-1-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[1-[(Z)-[(6Z)-4-[2,6-difluoro-3-(methylamino)phenyl]-2-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]amino]ethenyl]-1-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[1-[(Z)-[(6Z)-4-[2,6-difluoro-3-(methylamino)phenyl]-2-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]amino]ethenyl]-1-N-methylcyclohexane-1,4-diamine is C=C(/N=C1/C(CC)=CC(c2c(F)ccc(NC)c2F)=C/C1=C/C)NC1CCC(NC)CC1.
What is the InChIKey of 4-N-[1-[(Z)-[(6Z)-4-[2,6-difluoro-3-(methylamino)phenyl]-2-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]amino]ethenyl]-1-N-methylcyclohexane-1,4-diamine?
The InChIKey is QRYZDSKGRUQKFC-XIDCEPOPSA-N. The full InChI is InChI=1S/C26H34F2N4/c1-6-17-14-19(24-22(27)12-13-23(30-5)25(24)28)15-18(7-2)26(17)32-16(3)31-21-10-8-20(29-4)9-11-21/h6,12-15,20-21,29-31H,3,7-11H2,1-2,4-5H3/b17-6-,32-26+.
What are the key properties of 4-N-[1-[(Z)-[(6Z)-4-[2,6-difluoro-3-(methylamino)phenyl]-2-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]amino]ethenyl]-1-N-methylcyclohexane-1,4-diamine?
4-N-[1-[(Z)-[(6Z)-4-[2,6-difluoro-3-(methylamino)phenyl]-2-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]amino]ethenyl]-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 440.58 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(Z)-[(6Z)-4-[2,6-difluoro-3-(methylamino)phenyl]-2-ethyl-6-ethylidenecyclohexa-2,4-dien-1-ylidene]amino]ethenyl]-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 169236154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).