(3E)-1-[N-(2-aminoethyl)-3,5-difluoroanilino]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

C25H27F2N5O2 — CID 67678926

IUPAC(3E)-1-[N-(2-aminoethyl)-3,5-difluoroanilino]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN(N(CCN)c3cc(F)cc(F)c3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H27F2N5O2/c1-17-15-30(16-29-17)23-6-5-18(11-24(23)34-2)10-19-4-3-8-32(25(19)33)31(9-7-28)22-13-20(26)12-21(27)14-22/h5-6,10-16H,3-4,7-9,28H2,1-2H3/b19-10+
InChIKeySBMADSNQHZHVGG-VXLYETTFSA-N
MW467.52 g/mol
LogP3.85
Rot. Bonds7

About (3E)-1-[N-(2-aminoethyl)-3,5-difluoroanilino]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

(3E)-1-[N-(2-aminoethyl)-3,5-difluoroanilino]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 67678926) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is (3E)-1-[N-(2-aminoethyl)-3,5-difluoroanilino]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-1-[N-(2-aminoethyl)-3,5-difluoroanilino]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
PubChem CID67678926
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name(3E)-1-[N-(2-aminoethyl)-3,5-difluoroanilino]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN(N(CCN)c3cc(F)cc(F)c3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H27F2N5O2/c1-17-15-30(16-29-17)23-6-5-18(11-24(23)34-2)10-19-4-3-8-32(25(19)33)31(9-7-28)22-13-20(26)12-21(27)14-22/h5-6,10-16H,3-4,7-9,28H2,1-2H3/b19-10+
InChIKeySBMADSNQHZHVGG-VXLYETTFSA-N
XLogP3.85
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium;(3E)-1-[N-(2-aminoethyl)-3,5-difluoroanilino]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(9E)-4-(3,5-difluorophenyl)-9-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine;hydride;potassiopotassium
CID 158343336
1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66960259
(3E)-1-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170682
(3E)-1-[(1R)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170659
1-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66961743
1-[1-(4-fluorophenyl)-2-methylpropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66961778
(3E)-1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170860
1-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66961383
(3E)-1-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170888
(3E)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170999
(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;hydrate;hydrobromide
CID 16725527
(3E)-1-[2-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolidin-2-one
CID 66961311

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[N-(2-aminoethyl)-3,5-difluoroanilino]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The IUPAC name of (3E)-1-[N-(2-aminoethyl)-3,5-difluoroanilino]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 67678926) is (3E)-1-[N-(2-aminoethyl)-3,5-difluoroanilino]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.
What is the SMILES notation for (3E)-1-[N-(2-aminoethyl)-3,5-difluoroanilino]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The canonical SMILES for (3E)-1-[N-(2-aminoethyl)-3,5-difluoroanilino]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN(N(CCN)c3cc(F)cc(F)c3)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (3E)-1-[N-(2-aminoethyl)-3,5-difluoroanilino]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The InChIKey is SBMADSNQHZHVGG-VXLYETTFSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-17-15-30(16-29-17)23-6-5-18(11-24(23)34-2)10-19-4-3-8-32(25(19)33)31(9-7-28)22-13-20(26)12-21(27)14-22/h5-6,10-16H,3-4,7-9,28H2,1-2H3/b19-10+.
What are the key properties of (3E)-1-[N-(2-aminoethyl)-3,5-difluoroanilino]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
(3E)-1-[N-(2-aminoethyl)-3,5-difluoroanilino]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 467.52 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[N-(2-aminoethyl)-3,5-difluoroanilino]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 67678926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).