N-[(E)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-2-enyl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide

C24H29ClFN3O4 — CID 145398646

IUPACN-[(E)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-2-enyl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide
SMILESC/C(=C\CNC(=O)COCCc1ccc(N(C)C)cc1)NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C24H29ClFN3O4/c1-17(28-24(31)16-33-20-8-9-21(25)22(26)14-20)10-12-27-23(30)15-32-13-11-18-4-6-19(7-5-18)29(2)3/h4-10,14H,11-13,15-16H2,1-3H3,(H,27,30)(H,28,31)/b17-10+
InChIKeySXZCXPZLBCTYPK-LICLKQGHSA-N
MW477.96 g/mol
LogP3.32
Rot. Bonds12

About N-[(E)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-2-enyl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide

N-[(E)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-2-enyl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide (PubChem CID 145398646) has the molecular formula C24H29ClFN3O4 and a molecular weight of 477.96 g/mol. Its IUPAC name is N-[(E)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-2-enyl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide.

Molecular Properties

Compound NameN-[(E)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-2-enyl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide
PubChem CID145398646
Molecular FormulaC24H29ClFN3O4
Molecular Weight477.96 g/mol
Exact Mass477.18
IUPAC NameN-[(E)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-2-enyl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide
SMILESC/C(=C\CNC(=O)COCCc1ccc(N(C)C)cc1)NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C24H29ClFN3O4/c1-17(28-24(31)16-33-20-8-9-21(25)22(26)14-20)10-12-27-23(30)15-32-13-11-18-4-6-19(7-5-18)29(2)3/h4-10,14H,11-13,15-16H2,1-3H3,(H,27,30)(H,28,31)/b17-10+
InChIKeySXZCXPZLBCTYPK-LICLKQGHSA-N
XLogP3.32
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methylcyclobuten-1-yl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide
CID 138632294
2-(4-chloro-3-fluorophenoxy)-N-ethenylacetamide
CID 155716981
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-fluorobutyl]acetamide
CID 138632382
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-fluorophenoxy)acetamide
CID 9012519
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-2-phenylacetamide
CID 138632411
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide
CID 155303138
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-oxobutyl]acetamide
CID 138632283
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(dimethylamino)phenoxy]acetamide
CID 71745859
[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]butan-2-yl] acetate
CID 138632788
1-chloro-2-fluoro-4-[2-(4-methoxyphenyl)ethoxy]benzene
CID 82727338
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-2-(dimethylamino)benzamide
CID 155264645
[1-[[2-[4-(dimethylamino)phenyl]acetyl]amino]-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]butan-2-yl] hypoiodite
CID 138632703

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-2-enyl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide?
The IUPAC name of N-[(E)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-2-enyl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide (CID 145398646) is N-[(E)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-2-enyl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide.
What is the SMILES notation for N-[(E)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-2-enyl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide?
The canonical SMILES for N-[(E)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-2-enyl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide is C/C(=C\CNC(=O)COCCc1ccc(N(C)C)cc1)NC(=O)COc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(E)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-2-enyl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide?
The InChIKey is SXZCXPZLBCTYPK-LICLKQGHSA-N. The full InChI is InChI=1S/C24H29ClFN3O4/c1-17(28-24(31)16-33-20-8-9-21(25)22(26)14-20)10-12-27-23(30)15-32-13-11-18-4-6-19(7-5-18)29(2)3/h4-10,14H,11-13,15-16H2,1-3H3,(H,27,30)(H,28,31)/b17-10+.
What are the key properties of N-[(E)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-2-enyl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide?
N-[(E)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-2-enyl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide has a molecular weight of 477.96 g/mol, XLogP of 3.32, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-2-enyl]-2-[2-[4-(dimethylamino)phenyl]ethoxy]acetamide is sourced from PubChem (CID 145398646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).