[3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate

C20H33NO5S — CID 42775459

IUPAC[3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C20H33NO5S/c1-16(14-20(2,3)4)12-19(22)21(10-11-25-5)15-17-8-7-9-18(13-17)26-27(6,23)24/h7-9,13,16H,10-12,14-15H2,1-6H3
InChIKeyPEOJFTFNNDBDOW-UHFFFAOYSA-N
MW399.55 g/mol
LogP3.46
Rot. Bonds10

About [3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate

[3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 42775459) has the molecular formula C20H33NO5S and a molecular weight of 399.55 g/mol. Its IUPAC name is [3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID42775459
Molecular FormulaC20H33NO5S
Molecular Weight399.55 g/mol
Exact Mass399.21
IUPAC Name[3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C20H33NO5S/c1-16(14-20(2,3)4)12-19(22)21(10-11-25-5)15-17-8-7-9-18(13-17)26-27(6,23)24/h7-9,13,16H,10-12,14-15H2,1-6H3
InChIKeyPEOJFTFNNDBDOW-UHFFFAOYSA-N
XLogP3.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519045
[3-[[[(2S)-butan-2-yl]-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7337640
[3-[[[(2S)-butan-2-yl]-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 7337644
[3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 3611617
[2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7288550
[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 42775975
(3S)-N-(2-methoxyethyl)-3,5,5-trimethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
CID 7347806
(3R)-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
CID 7414262
[3-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4088813
[3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42775572
[3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 5130568
[3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4116049

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate (CID 42775459) is [3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate is COCCN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)CC(C)CC(C)(C)C.
What is the InChIKey of [3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is PEOJFTFNNDBDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO5S/c1-16(14-20(2,3)4)12-19(22)21(10-11-25-5)15-17-8-7-9-18(13-17)26-27(6,23)24/h7-9,13,16H,10-12,14-15H2,1-6H3.
What are the key properties of [3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate?
[3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 399.55 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 42775459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).