[(2E,4Z)-6-(dipropylamino)-5-fluoro-4-(2-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-2-yl]cyanamide

C20H30FN3 — CID 134379338

IUPAC[(2E,4Z)-6-(dipropylamino)-5-fluoro-4-(2-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-2-yl]cyanamide
SMILESCCCN(CCC)C/C(F)=C(\C=C(/C)NC#N)C1=C(C)CCC=C1
InChIInChI=1S/C20H30FN3/c1-5-11-24(12-6-2)14-20(21)19(13-17(4)23-15-22)18-10-8-7-9-16(18)3/h8,10,13,23H,5-7,9,11-12,14H2,1-4H3/b17-13+,20-19-
InChIKeyNLBJNRPHOIYNAZ-YWKYIXQJSA-N
MW331.48 g/mol
LogP4.97
Rot. Bonds9

About [(2E,4Z)-6-(dipropylamino)-5-fluoro-4-(2-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-2-yl]cyanamide

[(2E,4Z)-6-(dipropylamino)-5-fluoro-4-(2-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-2-yl]cyanamide (PubChem CID 134379338) has the molecular formula C20H30FN3 and a molecular weight of 331.48 g/mol. Its IUPAC name is [(2E,4Z)-6-(dipropylamino)-5-fluoro-4-(2-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-2-yl]cyanamide.

Molecular Properties

Compound Name[(2E,4Z)-6-(dipropylamino)-5-fluoro-4-(2-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-2-yl]cyanamide
PubChem CID134379338
Molecular FormulaC20H30FN3
Molecular Weight331.48 g/mol
Exact Mass331.24
IUPAC Name[(2E,4Z)-6-(dipropylamino)-5-fluoro-4-(2-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-2-yl]cyanamide
SMILESCCCN(CCC)C/C(F)=C(\C=C(/C)NC#N)C1=C(C)CCC=C1
InChIInChI=1S/C20H30FN3/c1-5-11-24(12-6-2)14-20(21)19(13-17(4)23-15-22)18-10-8-7-9-16(18)3/h8,10,13,23H,5-7,9,11-12,14H2,1-4H3/b17-13+,20-19-
InChIKeyNLBJNRPHOIYNAZ-YWKYIXQJSA-N
XLogP4.97
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-6-(dipropylamino)-5-fluoro-4-(2-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-2-yl]cyanamide?
The IUPAC name of [(2E,4Z)-6-(dipropylamino)-5-fluoro-4-(2-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-2-yl]cyanamide (CID 134379338) is [(2E,4Z)-6-(dipropylamino)-5-fluoro-4-(2-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-2-yl]cyanamide.
What is the SMILES notation for [(2E,4Z)-6-(dipropylamino)-5-fluoro-4-(2-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-2-yl]cyanamide?
The canonical SMILES for [(2E,4Z)-6-(dipropylamino)-5-fluoro-4-(2-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-2-yl]cyanamide is CCCN(CCC)C/C(F)=C(\C=C(/C)NC#N)C1=C(C)CCC=C1.
What is the InChIKey of [(2E,4Z)-6-(dipropylamino)-5-fluoro-4-(2-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-2-yl]cyanamide?
The InChIKey is NLBJNRPHOIYNAZ-YWKYIXQJSA-N. The full InChI is InChI=1S/C20H30FN3/c1-5-11-24(12-6-2)14-20(21)19(13-17(4)23-15-22)18-10-8-7-9-16(18)3/h8,10,13,23H,5-7,9,11-12,14H2,1-4H3/b17-13+,20-19-.
What are the key properties of [(2E,4Z)-6-(dipropylamino)-5-fluoro-4-(2-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-2-yl]cyanamide?
[(2E,4Z)-6-(dipropylamino)-5-fluoro-4-(2-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-2-yl]cyanamide has a molecular weight of 331.48 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-6-(dipropylamino)-5-fluoro-4-(2-methylcyclohexa-1,5-dien-1-yl)hexa-2,4-dien-2-yl]cyanamide is sourced from PubChem (CID 134379338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).