[4-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate

C21H40N2O4 — CID 23596952

IUPAC[4-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate
SMILESCCCC(=O)OCC1CCC(COC(=O)CCN(C)CCCN(C)C)CC1
InChIInChI=1S/C21H40N2O4/c1-5-7-20(24)26-16-18-8-10-19(11-9-18)17-27-21(25)12-15-23(4)14-6-13-22(2)3/h18-19H,5-17H2,1-4H3
InChIKeyPMNLSAOARNBMGJ-UHFFFAOYSA-N
MW384.56 g/mol
LogP2.95
Rot. Bonds13

About [4-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate

[4-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate (PubChem CID 23596952) has the molecular formula C21H40N2O4 and a molecular weight of 384.56 g/mol. Its IUPAC name is [4-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate.

Molecular Properties

Compound Name[4-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate
PubChem CID23596952
Molecular FormulaC21H40N2O4
Molecular Weight384.56 g/mol
Exact Mass384.30
IUPAC Name[4-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate
SMILESCCCC(=O)OCC1CCC(COC(=O)CCN(C)CCCN(C)C)CC1
InChIInChI=1S/C21H40N2O4/c1-5-7-20(24)26-16-18-8-10-19(11-9-18)17-27-21(25)12-15-23(4)14-6-13-22(2)3/h18-19H,5-17H2,1-4H3
InChIKeyPMNLSAOARNBMGJ-UHFFFAOYSA-N
XLogP2.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate
CID 118296600
[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
2-[2-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxy]propoxy]propyl butanoate
CID 59202459
cyclopropylmethyl 3-sulfanylpropanoate
CID 107018207
cyclobutylmethyl octanoate
CID 176885511
cycloheptylmethyl hexanoate
CID 54549126
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-(dimethylamino)butanoate
CID 171658924
cycloheptylmethyl tridecanoate
CID 54548120
pyrrolidin-3-ylmethyl butanoate
CID 143112520
butyl 4-(dimethylamino)butanoate
CID 89434908
3-(butanoyloxymethyl)piperidine-1-carboxylic acid
CID 19081025

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate?
The IUPAC name of [4-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate (CID 23596952) is [4-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate.
What is the SMILES notation for [4-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate?
The canonical SMILES for [4-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate is CCCC(=O)OCC1CCC(COC(=O)CCN(C)CCCN(C)C)CC1.
What is the InChIKey of [4-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate?
The InChIKey is PMNLSAOARNBMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O4/c1-5-7-20(24)26-16-18-8-10-19(11-9-18)17-27-21(25)12-15-23(4)14-6-13-22(2)3/h18-19H,5-17H2,1-4H3.
What are the key properties of [4-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate?
[4-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate has a molecular weight of 384.56 g/mol, XLogP of 2.95, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-(dimethylamino)propyl-methylamino]propanoyloxymethyl]cyclohexyl]methyl butanoate is sourced from PubChem (CID 23596952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).