(2E)-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2-(2-methyliminoethylidene)pentanamide

C29H31FN4O2 — CID 171635539

IUPAC(2E)-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2-(2-methyliminoethylidene)pentanamide
SMILESC=C(NCc1cccc(F)c1)c1cccc(Oc2ccnc(NC(=O)/C(=C/C=N/C)CCC)c2)c1C
InChIInChI=1S/C29H31FN4O2/c1-5-8-23(13-15-31-4)29(35)34-28-18-25(14-16-32-28)36-27-12-7-11-26(20(27)2)21(3)33-19-22-9-6-10-24(30)17-22/h6-7,9-18,33H,3,5,8,19H2,1-2,4H3,(H,32,34,35)/b23-13+,31-15+
InChIKeyMUCLNSIOAVTEJP-KEDHFUJJSA-N
MW486.59 g/mol
LogP6.45
Rot. Bonds11

About (2E)-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2-(2-methyliminoethylidene)pentanamide

(2E)-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2-(2-methyliminoethylidene)pentanamide (PubChem CID 171635539) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is (2E)-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2-(2-methyliminoethylidene)pentanamide.

Molecular Properties

Compound Name(2E)-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2-(2-methyliminoethylidene)pentanamide
PubChem CID171635539
Molecular FormulaC29H31FN4O2
Molecular Weight486.59 g/mol
Exact Mass486.24
IUPAC Name(2E)-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2-(2-methyliminoethylidene)pentanamide
SMILESC=C(NCc1cccc(F)c1)c1cccc(Oc2ccnc(NC(=O)/C(=C/C=N/C)CCC)c2)c1C
InChIInChI=1S/C29H31FN4O2/c1-5-8-23(13-15-31-4)29(35)34-28-18-25(14-16-32-28)36-27-12-7-11-26(20(27)2)21(3)33-19-22-9-6-10-24(30)17-22/h6-7,9-18,33H,3,5,8,19H2,1-2,4H3,(H,32,34,35)/b23-13+,31-15+
InChIKeyMUCLNSIOAVTEJP-KEDHFUJJSA-N
XLogP6.45
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;(E)-2-ethenyl-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]pent-2-enamide
CID 171635508
ethane;N-[4-[3-[1-[(4-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2H-pyrrole-4-carboxamide;molecular hydrogen
CID 171635959
1-[3-[[2-[[(3Z)-4-(dimethylamino)buta-1,3-dien-2-yl]amino]-4-pyridinyl]oxy]-2-methylphenyl]-3-(3-fluorophenyl)propan-1-one
CID 171635899
N-[(3,5-difluorophenyl)methyl]-3-[[2-[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]-4-pyridinyl]oxy]-2-methylbenzamide;ethane
CID 171635153
N-[(3-chlorophenyl)methyl]-2-methyl-3-[[2-[[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]amino]-4-pyridinyl]oxy]benzamide;ethane
CID 171635439
N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide
CID 171635273
ethane;N-[(4-fluorophenyl)methyl]-2-methyl-3-[[2-[1-(2H-pyrrol-5-yl)ethenylamino]-4-pyridinyl]oxy]benzamide
CID 171635221
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-[[2-(3-methylanilino)-4-pyridinyl]oxy]benzamide
CID 171635380
N-[4-[3-[(3,5-difluorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-1-methylpyrrole-3-carboxamide
CID 171635206
ethane;2-methyl-N-[4-[2-methyl-3-[1-[(6-methyl-3-pyridinyl)methylamino]ethenyl]phenoxy]-2-pyridinyl]pyrazole-3-carboxamide
CID 171635503
N-[4-[3-[(3-chlorophenyl)methylcarbamoyl]-2-methylphenoxy]-2-pyridinyl]-2-methyl-2H-pyrrole-5-carboxamide
CID 171634935
N-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3-[[2-[(E)-1-methyliminobut-2-en-2-yl]-4-pyridinyl]oxy]benzamide;ethane
CID 171635688

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2-(2-methyliminoethylidene)pentanamide?
The IUPAC name of (2E)-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2-(2-methyliminoethylidene)pentanamide (CID 171635539) is (2E)-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2-(2-methyliminoethylidene)pentanamide.
What is the SMILES notation for (2E)-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2-(2-methyliminoethylidene)pentanamide?
The canonical SMILES for (2E)-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2-(2-methyliminoethylidene)pentanamide is C=C(NCc1cccc(F)c1)c1cccc(Oc2ccnc(NC(=O)/C(=C/C=N/C)CCC)c2)c1C.
What is the InChIKey of (2E)-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2-(2-methyliminoethylidene)pentanamide?
The InChIKey is MUCLNSIOAVTEJP-KEDHFUJJSA-N. The full InChI is InChI=1S/C29H31FN4O2/c1-5-8-23(13-15-31-4)29(35)34-28-18-25(14-16-32-28)36-27-12-7-11-26(20(27)2)21(3)33-19-22-9-6-10-24(30)17-22/h6-7,9-18,33H,3,5,8,19H2,1-2,4H3,(H,32,34,35)/b23-13+,31-15+.
What are the key properties of (2E)-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2-(2-methyliminoethylidene)pentanamide?
(2E)-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2-(2-methyliminoethylidene)pentanamide has a molecular weight of 486.59 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[4-[3-[1-[(3-fluorophenyl)methylamino]ethenyl]-2-methylphenoxy]-2-pyridinyl]-2-(2-methyliminoethylidene)pentanamide is sourced from PubChem (CID 171635539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).