(2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide

C24H27FN2O2 — CID 143856448

IUPAC(2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide
SMILESCCC(C)=C/C=C\C(C(=O)NCc1cccc(Oc2ccc(F)cc2)c1)=C(/C)N
InChIInChI=1S/C24H27FN2O2/c1-4-17(2)7-5-10-23(18(3)26)24(28)27-16-19-8-6-9-22(15-19)29-21-13-11-20(25)12-14-21/h5-15H,4,16,26H2,1-3H3,(H,27,28)/b10-5-,17-7?,23-18-
InChIKeyVVJRMSZDYOIFMW-WDUYMGOPSA-N
MW394.49 g/mol
LogP5.38
Rot. Bonds8

About (2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide

(2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide (PubChem CID 143856448) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is (2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide.

Molecular Properties

Compound Name(2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide
PubChem CID143856448
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name(2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide
SMILESCCC(C)=C/C=C\C(C(=O)NCc1cccc(Oc2ccc(F)cc2)c1)=C(/C)N
InChIInChI=1S/C24H27FN2O2/c1-4-17(2)7-5-10-23(18(3)26)24(28)27-16-19-8-6-9-22(15-19)29-21-13-11-20(25)12-14-21/h5-15H,4,16,26H2,1-3H3,(H,27,28)/b10-5-,17-7?,23-18-
InChIKeyVVJRMSZDYOIFMW-WDUYMGOPSA-N
XLogP5.38
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide
CID 143856539
(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide
CID 89148132
(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide
CID 89148232
(Z,2Z)-2-(1-aminoethylidene)-N-[(2-fluoro-5-phenoxyphenyl)methyl]hex-3-enamide
CID 89148090
N-[[3-(4-fluorophenoxy)phenyl]methyl]-2,6-dimethylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 118264350
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
(Z,2Z)-2-(1-aminoethylidene)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]hex-3-enamide
CID 89148209
2-[3-(4-fluorophenoxy)phenyl]acetaldehyde
CID 170962590
1-fluoro-4-(3-propylphenoxy)benzene
CID 54416846
(E)-3-[amino-[(5Z,6Z)-5-ethylidene-4-methylnona-6,8-dien-2-yl]amino]-N-[[3-(4-chlorophenoxy)phenyl]methyl]-2-methylpent-2-enamide
CID 142866540
N-[(3-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)acetamide
CID 53288657
N'-[(3-methoxyphenyl)methyl]oxamide
CID 69052749

Frequently Asked Questions

What is the IUPAC name of (2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide?
The IUPAC name of (2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide (CID 143856448) is (2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide.
What is the SMILES notation for (2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide?
The canonical SMILES for (2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide is CCC(C)=C/C=C\C(C(=O)NCc1cccc(Oc2ccc(F)cc2)c1)=C(/C)N.
What is the InChIKey of (2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide?
The InChIKey is VVJRMSZDYOIFMW-WDUYMGOPSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-4-17(2)7-5-10-23(18(3)26)24(28)27-16-19-8-6-9-22(15-19)29-21-13-11-20(25)12-14-21/h5-15H,4,16,26H2,1-3H3,(H,27,28)/b10-5-,17-7?,23-18-.
What are the key properties of (2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide?
(2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide has a molecular weight of 394.49 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide is sourced from PubChem (CID 143856448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).