[4-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate

C22H42N2O5 — CID 118296600

IUPAC[4-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate
SMILESCCCC(=O)OCC1CCC(COC(=O)CCN(C)CCOCCN(C)C)CC1
InChIInChI=1S/C22H42N2O5/c1-5-6-21(25)28-17-19-7-9-20(10-8-19)18-29-22(26)11-12-24(4)14-16-27-15-13-23(2)3/h19-20H,5-18H2,1-4H3
InChIKeyMGGZTXBHBALENV-UHFFFAOYSA-N
MW414.59 g/mol
LogP2.58
Rot. Bonds15

About [4-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate

[4-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate (PubChem CID 118296600) has the molecular formula C22H42N2O5 and a molecular weight of 414.59 g/mol. Its IUPAC name is [4-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate.

Molecular Properties

Compound Name[4-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate
PubChem CID118296600
Molecular FormulaC22H42N2O5
Molecular Weight414.59 g/mol
Exact Mass414.31
IUPAC Name[4-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate
SMILESCCCC(=O)OCC1CCC(COC(=O)CCN(C)CCOCCN(C)C)CC1
InChIInChI=1S/C22H42N2O5/c1-5-6-21(25)28-17-19-7-9-20(10-8-19)18-29-22(26)11-12-24(4)14-16-27-15-13-23(2)3/h19-20H,5-18H2,1-4H3
InChIKeyMGGZTXBHBALENV-UHFFFAOYSA-N
XLogP2.58
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate
CID 23596952
[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
cyclopropylmethyl 3-sulfanylpropanoate
CID 107018207
methyl 2-[2-(cyclopropylmethoxy)ethyl-methylamino]acetate
CID 79006432
[(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate
CID 165379758
ethyl 4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-hydroxybutanoate
CID 82769393
pyrrolidin-3-ylmethyl butanoate
CID 143112520
4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 21421399
2-cyclopentylethyl butanoate
CID 142409115
3-(butanoyloxymethyl)piperidine-1-carboxylic acid
CID 19081025
cyclobutylmethyl octanoate
CID 176885511

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate?
The IUPAC name of [4-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate (CID 118296600) is [4-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate.
What is the SMILES notation for [4-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate?
The canonical SMILES for [4-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate is CCCC(=O)OCC1CCC(COC(=O)CCN(C)CCOCCN(C)C)CC1.
What is the InChIKey of [4-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate?
The InChIKey is MGGZTXBHBALENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O5/c1-5-6-21(25)28-17-19-7-9-20(10-8-19)18-29-22(26)11-12-24(4)14-16-27-15-13-23(2)3/h19-20H,5-18H2,1-4H3.
What are the key properties of [4-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate?
[4-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate has a molecular weight of 414.59 g/mol, XLogP of 2.58, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate is sourced from PubChem (CID 118296600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).