benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate

C31H44N2O3 — CID 66875201

IUPACbenzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate
SMILESCc1cccc(C)c1C=CCCCCCCCC(=O)NC(CC(=O)OCc1ccccc1)CN(C)C
InChIInChI=1S/C31H44N2O3/c1-25-16-15-17-26(2)29(25)20-13-8-6-5-7-9-14-21-30(34)32-28(23-33(3)4)22-31(35)36-24-27-18-11-10-12-19-27/h10-13,15-20,28H,5-9,14,21-24H2,1-4H3,(H,32,34)
InChIKeyYKHPGYPGCJVZOL-UHFFFAOYSA-N
MW492.70 g/mol
LogP6.23
Rot. Bonds16

About benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate

benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate (PubChem CID 66875201) has the molecular formula C31H44N2O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate.

Molecular Properties

Compound Namebenzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate
PubChem CID66875201
Molecular FormulaC31H44N2O3
Molecular Weight492.70 g/mol
Exact Mass492.34
IUPAC Namebenzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate
SMILESCc1cccc(C)c1C=CCCCCCCCC(=O)NC(CC(=O)OCc1ccccc1)CN(C)C
InChIInChI=1S/C31H44N2O3/c1-25-16-15-17-26(2)29(25)20-13-8-6-5-7-9-14-21-30(34)32-28(23-33(3)4)22-31(35)36-24-27-18-11-10-12-19-27/h10-13,15-20,28H,5-9,14,21-24H2,1-4H3,(H,32,34)
InChIKeyYKHPGYPGCJVZOL-UHFFFAOYSA-N
XLogP6.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.23
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-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate
CID 66875200
benzyl 3-[10-(2,3-difluorophenyl)dec-9-enoylamino]-4-(dimethylamino)butanoate
CID 66875147
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 4-(dimethylamino)-3-(10-thiophen-3-yldec-9-enoylamino)butanoate
CID 66874546
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 12-[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propan-2-ylamino]-12-oxododecanoate
CID 142489228

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate?
The IUPAC name of benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate (CID 66875201) is benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate.
What is the SMILES notation for benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate?
The canonical SMILES for benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate is Cc1cccc(C)c1C=CCCCCCCCC(=O)NC(CC(=O)OCc1ccccc1)CN(C)C.
What is the InChIKey of benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate?
The InChIKey is YKHPGYPGCJVZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O3/c1-25-16-15-17-26(2)29(25)20-13-8-6-5-7-9-14-21-30(34)32-28(23-33(3)4)22-31(35)36-24-27-18-11-10-12-19-27/h10-13,15-20,28H,5-9,14,21-24H2,1-4H3,(H,32,34).
What are the key properties of benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate?
benzyl 4-(dimethylamino)-3-[10-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate has a molecular weight of 492.70 g/mol, XLogP of 6.23, 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-(2,6-dimethylphenyl)dec-9-enoylamino]butanoate is sourced from PubChem (CID 66875201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).