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

C23H27FN4 — CID 89085443

IUPAC2-[4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-dien-1-yl]acetonitrile
SMILESC=C/C=c1/cc(C2C=C(F)C(CC#N)=CC2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C23H27FN4/c1-2-3-18-12-19(17-5-4-16(6-9-25)22(24)13-17)14-23(21(18)15-26)28-20-7-10-27-11-8-20/h2-4,12-15,17,20,27-28H,1,5-8,10-11,26H2/b18-3-,21-15+
InChIKeyLNSSRBXEESCLJI-DIOZJPRDSA-N
MW378.50 g/mol
LogP2.69
Rot. Bonds5

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

2-[4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-dien-1-yl]acetonitrile (PubChem CID 89085443) has the molecular formula C23H27FN4 and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-dien-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-dien-1-yl]acetonitrile
PubChem CID89085443
Molecular FormulaC23H27FN4
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC Name2-[4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-dien-1-yl]acetonitrile
SMILESC=C/C=c1/cc(C2C=C(F)C(CC#N)=CC2)cc(NC2CCNCC2)/c1=C/N
InChIInChI=1S/C23H27FN4/c1-2-3-18-12-19(17-5-4-16(6-9-25)22(24)13-17)14-23(21(18)15-26)28-20-7-10-27-11-8-20/h2-4,12-15,17,20,27-28H,1,5-8,10-11,26H2/b18-3-,21-15+
InChIKeyLNSSRBXEESCLJI-DIOZJPRDSA-N
XLogP2.69
TPSA73.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-dien-1-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-dien-1-yl]acetonitrile?
The IUPAC name of 2-[4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-dien-1-yl]acetonitrile (CID 89085443) is 2-[4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-dien-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-dien-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-dien-1-yl]acetonitrile is C=C/C=c1/cc(C2C=C(F)C(CC#N)=CC2)cc(NC2CCNCC2)/c1=C/N.
What is the InChIKey of 2-[4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-dien-1-yl]acetonitrile?
The InChIKey is LNSSRBXEESCLJI-DIOZJPRDSA-N. The full InChI is InChI=1S/C23H27FN4/c1-2-3-18-12-19(17-5-4-16(6-9-25)22(24)13-17)14-23(21(18)15-26)28-20-7-10-27-11-8-20/h2-4,12-15,17,20,27-28H,1,5-8,10-11,26H2/b18-3-,21-15+.
What are the key properties of 2-[4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-dien-1-yl]acetonitrile?
2-[4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-dien-1-yl]acetonitrile has a molecular weight of 378.50 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z,4E)-4-(aminomethylidene)-5-(piperidin-4-ylamino)-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-6-fluorocyclohexa-1,5-dien-1-yl]acetonitrile is sourced from PubChem (CID 89085443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).