4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

C13H24N2O4 — CID 106498580

IUPAC4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCCNC(=O)CN(C)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C13H24N2O4/c1-3-14-11(16)8-15(2)9-13(19)6-4-10(5-7-13)12(17)18/h10,19H,3-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyPYCBAAYDEGBPMY-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.06
Rot. Bonds6

About 4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106498580) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106498580
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCCNC(=O)CN(C)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C13H24N2O4/c1-3-14-11(16)8-15(2)9-13(19)6-4-10(5-7-13)12(17)18/h10,19H,3-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyPYCBAAYDEGBPMY-UHFFFAOYSA-N
XLogP0.06
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106498580) is 4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is CCNC(=O)CN(C)CC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is PYCBAAYDEGBPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-3-14-11(16)8-15(2)9-13(19)6-4-10(5-7-13)12(17)18/h10,19H,3-9H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).