benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate

C29H39FN2O3 — CID 66874824

IUPACbenzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate
SMILESCN(C)CC(CC(=O)OCc1ccccc1)NC(=O)CCCCCCCC=Cc1ccc(F)cc1
InChIInChI=1S/C29H39FN2O3/c1-32(2)22-27(21-29(34)35-23-25-14-10-8-11-15-25)31-28(33)16-12-7-5-3-4-6-9-13-24-17-19-26(30)20-18-24/h8-11,13-15,17-20,27H,3-7,12,16,21-23H2,1-2H3,(H,31,33)
InChIKeyISOFYEHSVFMTLU-UHFFFAOYSA-N
MW482.64 g/mol
LogP5.75
Rot. Bonds16

About benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate

benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate (PubChem CID 66874824) has the molecular formula C29H39FN2O3 and a molecular weight of 482.64 g/mol. Its IUPAC name is benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate.

Molecular Properties

Compound Namebenzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate
PubChem CID66874824
Molecular FormulaC29H39FN2O3
Molecular Weight482.64 g/mol
Exact Mass482.29
IUPAC Namebenzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate
SMILESCN(C)CC(CC(=O)OCc1ccccc1)NC(=O)CCCCCCCC=Cc1ccc(F)cc1
InChIInChI=1S/C29H39FN2O3/c1-32(2)22-27(21-29(34)35-23-25-14-10-8-11-15-25)31-28(33)16-12-7-5-3-4-6-9-13-24-17-19-26(30)20-18-24/h8-11,13-15,17-20,27H,3-7,12,16,21-23H2,1-2H3,(H,31,33)
InChIKeyISOFYEHSVFMTLU-UHFFFAOYSA-N
XLogP5.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3R)-4-(dimethylamino)-3-[10-(3-fluorophenyl)dec-9-enoylamino]butanoate
CID 66874518
benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate
CID 66874546
benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate
CID 66875147
benzyl (3R)-4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate
CID 66875200
benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate
CID 66875201
benzyl 4-(dimethylamino)-3-[8-[(4-methoxyphenyl)methoxy]octanoylamino]butanoate
CID 66875118
benzyl (3R)-3-[8-[difluoro-(2,3,4-trifluorophenyl)methoxy]octanoylamino]-4-(dimethylamino)butanoate
CID 66875645
benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate
CID 66875229
benzyl (3R)-4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate
CID 66875228
4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid
CID 66874111
benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate
CID 139821432
7-(4-fluorophenyl)hept-6-enoic acid
CID 54475519

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate?
The IUPAC name of benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate (CID 66874824) is benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate.
What is the SMILES notation for benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate?
The canonical SMILES for benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate is CN(C)CC(CC(=O)OCc1ccccc1)NC(=O)CCCCCCCC=Cc1ccc(F)cc1.
What is the InChIKey of benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate?
The InChIKey is ISOFYEHSVFMTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2O3/c1-32(2)22-27(21-29(34)35-23-25-14-10-8-11-15-25)31-28(33)16-12-7-5-3-4-6-9-13-24-17-19-26(30)20-18-24/h8-11,13-15,17-20,27H,3-7,12,16,21-23H2,1-2H3,(H,31,33).
What are the key properties of benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate?
benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate has a molecular weight of 482.64 g/mol, XLogP of 5.75, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate is sourced from PubChem (CID 66874824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).