benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate

C27H38N2O3S — CID 66874546

IUPACbenzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate
SMILESCN(C)CC(CC(=O)OCc1ccccc1)NC(=O)CCCCCCCC=Cc1ccsc1
InChIInChI=1S/C27H38N2O3S/c1-29(2)20-25(19-27(31)32-21-23-13-10-8-11-14-23)28-26(30)16-12-7-5-3-4-6-9-15-24-17-18-33-22-24/h8-11,13-15,17-18,22,25H,3-7,12,16,19-21H2,1-2H3,(H,28,30)
InChIKeyYMZRTHLJUJRNQW-UHFFFAOYSA-N
MW470.68 g/mol
LogP5.67
Rot. Bonds16

About benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate

benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate (PubChem CID 66874546) has the molecular formula C27H38N2O3S and a molecular weight of 470.68 g/mol. Its IUPAC name is benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate.

Molecular Properties

Compound Namebenzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate
PubChem CID66874546
Molecular FormulaC27H38N2O3S
Molecular Weight470.68 g/mol
Exact Mass470.26
IUPAC Namebenzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate
SMILESCN(C)CC(CC(=O)OCc1ccccc1)NC(=O)CCCCCCCC=Cc1ccsc1
InChIInChI=1S/C27H38N2O3S/c1-29(2)20-25(19-27(31)32-21-23-13-10-8-11-14-23)28-26(30)16-12-7-5-3-4-6-9-15-24-17-18-33-22-24/h8-11,13-15,17-18,22,25H,3-7,12,16,19-21H2,1-2H3,(H,28,30)
InChIKeyYMZRTHLJUJRNQW-UHFFFAOYSA-N
XLogP5.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(dimethylamino)-3-[10-(4-fluorophenyl)dec-9-enoylamino]butanoate
CID 66874824
benzyl (3R)-4-(dimethylamino)-3-[10-(3-fluorophenyl)dec-9-enoylamino]butanoate
CID 66874518
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 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate
CID 66875147
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
4-(dimethylamino)-3-(8-phenyloctanoylamino)butanoic acid
CID 66874111
benzyl (3R)-4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate
CID 66875228
benzyl 4-(dimethylamino)-3-[8-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]octanoylamino]butanoate
CID 66875229
benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate
CID 139821432
benzyl 3-[(dimethylamino)methyl]pentanoate
CID 166987758

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate?
The IUPAC name of benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate (CID 66874546) is benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate.
What is the SMILES notation for benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate?
The canonical SMILES for benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate is CN(C)CC(CC(=O)OCc1ccccc1)NC(=O)CCCCCCCC=Cc1ccsc1.
What is the InChIKey of benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate?
The InChIKey is YMZRTHLJUJRNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3S/c1-29(2)20-25(19-27(31)32-21-23-13-10-8-11-14-23)28-26(30)16-12-7-5-3-4-6-9-15-24-17-18-33-22-24/h8-11,13-15,17-18,22,25H,3-7,12,16,19-21H2,1-2H3,(H,28,30).
What are the key properties of benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate?
benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate has a molecular weight of 470.68 g/mol, XLogP of 5.67, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate is sourced from PubChem (CID 66874546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).