N'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide

C29H40FN3O4 — CID 142195277

IUPACN'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide
SMILESCCc1cccc(CNCCCCc2cc(F)cc(O/C=C(\CCNC(=O)CCC(N)=O)COC)c2)c1
InChIInChI=1S/C29H40FN3O4/c1-3-22-8-6-9-24(15-22)19-32-13-5-4-7-23-16-26(30)18-27(17-23)37-21-25(20-36-2)12-14-33-29(35)11-10-28(31)34/h6,8-9,15-18,21,32H,3-5,7,10-14,19-20H2,1-2H3,(H2,31,34)(H,33,35)/b25-21+
InChIKeyYNDPUFGXOVZNJT-NJNXFGOHSA-N
MW513.65 g/mol
LogP4.18
Rot. Bonds18

About N'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide

N'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide (PubChem CID 142195277) has the molecular formula C29H40FN3O4 and a molecular weight of 513.65 g/mol. Its IUPAC name is N'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide.

Molecular Properties

Compound NameN'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide
PubChem CID142195277
Molecular FormulaC29H40FN3O4
Molecular Weight513.65 g/mol
Exact Mass513.30
IUPAC NameN'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide
SMILESCCc1cccc(CNCCCCc2cc(F)cc(O/C=C(\CCNC(=O)CCC(N)=O)COC)c2)c1
InChIInChI=1S/C29H40FN3O4/c1-3-22-8-6-9-24(15-22)19-32-13-5-4-7-23-16-26(30)18-27(17-23)37-21-25(20-36-2)12-14-33-29(35)11-10-28(31)34/h6,8-9,15-18,21,32H,3-5,7,10-14,19-20H2,1-2H3,(H2,31,34)(H,33,35)/b25-21+
InChIKeyYNDPUFGXOVZNJT-NJNXFGOHSA-N
XLogP4.18
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide
CID 142195234
N'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide
CID 142195316
2-amino-N-[3-[(3-ethylphenyl)methylamino]propyl]acetamide
CID 142205419
ethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane
CID 142195482
3-[[3-(methoxymethyl)phenyl]methylamino]propanamide
CID 60970958
2-(3,5-difluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 62315705
4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide
CID 142242139
3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide
CID 142195250
methyl 3-[[2-(3-ethylphenoxy)acetyl]amino]propanoate
CID 60637022
methyl 3-[(3-fluorophenyl)methylamino]propanoate
CID 43088302
5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine
CID 142242094
2-(3-ethylphenoxy)-N-(3-methoxypropyl)acetamide
CID 60623442

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide?
The IUPAC name of N'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide (CID 142195277) is N'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide.
What is the SMILES notation for N'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide?
The canonical SMILES for N'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide is CCc1cccc(CNCCCCc2cc(F)cc(O/C=C(\CCNC(=O)CCC(N)=O)COC)c2)c1.
What is the InChIKey of N'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide?
The InChIKey is YNDPUFGXOVZNJT-NJNXFGOHSA-N. The full InChI is InChI=1S/C29H40FN3O4/c1-3-22-8-6-9-24(15-22)19-32-13-5-4-7-23-16-26(30)18-27(17-23)37-21-25(20-36-2)12-14-33-29(35)11-10-28(31)34/h6,8-9,15-18,21,32H,3-5,7,10-14,19-20H2,1-2H3,(H2,31,34)(H,33,35)/b25-21+.
What are the key properties of N'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide?
N'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide has a molecular weight of 513.65 g/mol, XLogP of 4.18, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide is sourced from PubChem (CID 142195277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).