2-[2-(ethenylamino)ethylamino]-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide

C31H33FN4O4 — CID 154936761

IUPAC2-[2-(ethenylamino)ethylamino]-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESC=CNCCNC(C(=O)NCc1cccnc1)C1=C(C)/C(=C/c2cc(OC)c(O)c(OC)c2)c2ccc(F)cc21
InChIInChI=1S/C31H33FN4O4/c1-5-33-11-12-35-29(31(38)36-18-20-7-6-10-34-17-20)28-19(2)24(23-9-8-22(32)16-25(23)28)13-21-14-26(39-3)30(37)27(15-21)40-4/h5-10,13-17,29,33,35,37H,1,11-12,18H2,2-4H3,(H,36,38)/b24-13-
InChIKeyZENOFEJUIDXLEM-CFRMEGHHSA-N
MW544.63 g/mol
LogP4.28
Rot. Bonds12

About 2-[2-(ethenylamino)ethylamino]-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[2-(ethenylamino)ethylamino]-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 154936761) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-[2-(ethenylamino)ethylamino]-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-(ethenylamino)ethylamino]-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID154936761
Molecular FormulaC31H33FN4O4
Molecular Weight544.63 g/mol
Exact Mass544.25
IUPAC Name2-[2-(ethenylamino)ethylamino]-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESC=CNCCNC(C(=O)NCc1cccnc1)C1=C(C)/C(=C/c2cc(OC)c(O)c(OC)c2)c2ccc(F)cc21
InChIInChI=1S/C31H33FN4O4/c1-5-33-11-12-35-29(31(38)36-18-20-7-6-10-34-17-20)28-19(2)24(23-9-8-22(32)16-25(23)28)13-21-14-26(39-3)30(37)27(15-21)40-4/h5-10,13-17,29,33,35,37H,1,11-12,18H2,2-4H3,(H,36,38)/b24-13-
InChIKeyZENOFEJUIDXLEM-CFRMEGHHSA-N
XLogP4.28
TPSA104.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-2-(1H-imidazol-2-ylmethylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 121417805
2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-3-ylbutanamide
CID 159710735
2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 150166514
N-benzyl-2-(cyclopropylamino)-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetamide;N-benzyl-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-4-(1,3-oxazol-2-yl)butanamide;2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-4-(1H-imidazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide;2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-2-[(1-methylpyrrolidin-3-yl)amino]-N-(pyridin-3-ylmethyl)acetamide
CID 158478610
N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]furan-2-carboxamide
CID 148677503
2-(1,2-dihydrophosphinin-5-ylmethylamino)-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide;methane
CID 145107237
4-[(Z)-[3-[2-amino-1-(furan-2-ylmethylamino)-2-hydroxyethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenol
CID 139505303
N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide
CID 151762981
methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate
CID 146909263
N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide
CID 147971095
(4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate
CID 121422987
N-benzyl-2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]acetamide;2-[(3Z)-3-[[3,5-dimethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide;2-[6-fluoro-3-[1-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropyl]-2-methyl-3H-inden-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 163810347

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethenylamino)ethylamino]-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[2-(ethenylamino)ethylamino]-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 154936761) is 2-[2-(ethenylamino)ethylamino]-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-(ethenylamino)ethylamino]-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[2-(ethenylamino)ethylamino]-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide is C=CNCCNC(C(=O)NCc1cccnc1)C1=C(C)/C(=C/c2cc(OC)c(O)c(OC)c2)c2ccc(F)cc21.
What is the InChIKey of 2-[2-(ethenylamino)ethylamino]-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is ZENOFEJUIDXLEM-CFRMEGHHSA-N. The full InChI is InChI=1S/C31H33FN4O4/c1-5-33-11-12-35-29(31(38)36-18-20-7-6-10-34-17-20)28-19(2)24(23-9-8-22(32)16-25(23)28)13-21-14-26(39-3)30(37)27(15-21)40-4/h5-10,13-17,29,33,35,37H,1,11-12,18H2,2-4H3,(H,36,38)/b24-13-.
What are the key properties of 2-[2-(ethenylamino)ethylamino]-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[2-(ethenylamino)ethylamino]-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 544.63 g/mol, XLogP of 4.28, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethenylamino)ethylamino]-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 154936761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).