(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide

C21H22F2N2O2 — CID 89148132

IUPAC(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide
SMILESC/C(N)=C(\C=C/C(C)F)C(=O)NCc1cccc(Oc2ccccc2F)c1
InChIInChI=1S/C21H22F2N2O2/c1-14(22)10-11-18(15(2)24)21(26)25-13-16-6-5-7-17(12-16)27-20-9-4-3-8-19(20)23/h3-12,14H,13,24H2,1-2H3,(H,25,26)/b11-10-,18-15-
InChIKeyNNCKUWFNCLUPQV-KBMNNFSISA-N
MW372.42 g/mol
LogP4.38
Rot. Bonds7

About (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide

(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide (PubChem CID 89148132) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide.

Molecular Properties

Compound Name(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide
PubChem CID89148132
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide
SMILESC/C(N)=C(\C=C/C(C)F)C(=O)NCc1cccc(Oc2ccccc2F)c1
InChIInChI=1S/C21H22F2N2O2/c1-14(22)10-11-18(15(2)24)21(26)25-13-16-6-5-7-17(12-16)27-20-9-4-3-8-19(20)23/h3-12,14H,13,24H2,1-2H3,(H,25,26)/b11-10-,18-15-
InChIKeyNNCKUWFNCLUPQV-KBMNNFSISA-N
XLogP4.38
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.38
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

(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-methoxyphenoxy)phenyl]methyl]hex-3-enamide
CID 89148232
N-[[3-(2-fluorophenoxy)phenyl]methyl]-2-(methylcarbamoylamino)propanamide
CID 166322708
(2Z,3Z)-2-(1-aminoethylidene)-N-[[3-(4-fluorophenoxy)phenyl]methyl]-6-methylocta-3,5-dienamide
CID 143856448
N-[1-[[3-(2-fluorophenoxy)phenyl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 154850530
(2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide
CID 143856539
(2S)-2-(2-fluorophenoxy)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 99132312
(Z,2Z)-2-(1-aminoethylidene)-N-[(2-fluoro-5-phenoxyphenyl)methyl]hex-3-enamide
CID 89148090
ethyl 3-[3-(2-fluorophenoxy)phenyl]prop-2-enoate
CID 67788155
N-[[3-(2,3-difluorophenoxy)phenyl]methyl]propan-2-amine
CID 63943700
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(2-fluorophenyl)methyl]urea
CID 49467023
N-[[3-(2-fluorophenoxy)phenyl]methyl]-1,5-naphthyridine-2-carboxamide
CID 59192219
N-[(3-methoxyphenyl)methyl]-N'-[(2-propan-2-yloxyphenyl)methyl]oxamide
CID 125144909

Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide?
The IUPAC name of (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide (CID 89148132) is (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide.
What is the SMILES notation for (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide?
The canonical SMILES for (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide is C/C(N)=C(\C=C/C(C)F)C(=O)NCc1cccc(Oc2ccccc2F)c1.
What is the InChIKey of (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide?
The InChIKey is NNCKUWFNCLUPQV-KBMNNFSISA-N. The full InChI is InChI=1S/C21H22F2N2O2/c1-14(22)10-11-18(15(2)24)21(26)25-13-16-6-5-7-17(12-16)27-20-9-4-3-8-19(20)23/h3-12,14H,13,24H2,1-2H3,(H,25,26)/b11-10-,18-15-.
What are the key properties of (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide?
(Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide has a molecular weight of 372.42 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-2-(1-aminoethylidene)-5-fluoro-N-[[3-(2-fluorophenoxy)phenyl]methyl]hex-3-enamide is sourced from PubChem (CID 89148132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).