benzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate

C25H34N2O4 — CID 59502420

IUPACbenzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate
SMILESCNCCCCCCN(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1
InChIInChI=1S/C25H34N2O4/c1-26-16-10-2-3-11-17-27(18-24(28)30-20-22-12-6-4-7-13-22)19-25(29)31-21-23-14-8-5-9-15-23/h4-9,12-15,26H,2-3,10-11,16-21H2,1H3
InChIKeyZGGSSUCUPXBASL-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.56
Rot. Bonds15

About benzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate

benzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate (PubChem CID 59502420) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is benzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate
PubChem CID59502420
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Namebenzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate
SMILESCNCCCCCCN(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1
InChIInChI=1S/C25H34N2O4/c1-26-16-10-2-3-11-17-27(18-24(28)30-20-22-12-6-4-7-13-22)19-25(29)31-21-23-14-8-5-9-15-23/h4-9,12-15,26H,2-3,10-11,16-21H2,1H3
InChIKeyZGGSSUCUPXBASL-UHFFFAOYSA-N
XLogP3.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 135337820
[4-[4-[[2-[butyl(hexyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[butyl(hexyl)amino]acetate
CID 139954314
[3-[3-[[2-[heptyl(pentyl)amino]acetyl]oxymethyl]phenyl]phenyl]methyl 2-[heptyl(pentyl)amino]acetate
CID 139955091
4-[(2-oxo-2-phenylmethoxyethyl)-(2-phenylmethoxyethyl)amino]butanoic acid
CID 154635765
benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate
CID 134252022
benzyl 5-[ethyl(propyl)amino]pentanoate
CID 168985583
N'-benzyl-N,N'-dimethylpentadecane-1,15-diamine
CID 90352637
benzyl 5-(dimethylamino)pentanoate
CID 66632292
benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 59367172
benzyl 2-[but-3-enyl(ethyl)amino]acetate
CID 178116001

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate?
The IUPAC name of benzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate (CID 59502420) is benzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate.
What is the SMILES notation for benzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate?
The canonical SMILES for benzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate is CNCCCCCCN(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate?
The InChIKey is ZGGSSUCUPXBASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-26-16-10-2-3-11-17-27(18-24(28)30-20-22-12-6-4-7-13-22)19-25(29)31-21-23-14-8-5-9-15-23/h4-9,12-15,26H,2-3,10-11,16-21H2,1H3.
What are the key properties of benzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate?
benzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate has a molecular weight of 426.56 g/mol, XLogP of 3.56, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-(methylamino)hexyl-(2-oxo-2-phenylmethoxyethyl)amino]acetate is sourced from PubChem (CID 59502420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).