2-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-methylamino]acetic acid

C13H22N2O3 — CID 43442385

IUPAC2-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-methylamino]acetic acid
SMILESCCN(C(=O)CN(C)CC(=O)O)C1=CCCCC1
InChIInChI=1S/C13H22N2O3/c1-3-15(11-7-5-4-6-8-11)12(16)9-14(2)10-13(17)18/h7H,3-6,8-10H2,1-2H3,(H,17,18)
InChIKeyMMHQSIZGLAOVNT-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.31
Rot. Bonds6

About 2-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-methylamino]acetic acid

2-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-methylamino]acetic acid (PubChem CID 43442385) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-methylamino]acetic acid
PubChem CID43442385
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-methylamino]acetic acid
SMILESCCN(C(=O)CN(C)CC(=O)O)C1=CCCCC1
InChIInChI=1S/C13H22N2O3/c1-3-15(11-7-5-4-6-8-11)12(16)9-14(2)10-13(17)18/h7H,3-6,8-10H2,1-2H3,(H,17,18)
InChIKeyMMHQSIZGLAOVNT-UHFFFAOYSA-N
XLogP1.31
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-methylamino]acetic acid (CID 43442385) is 2-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-methylamino]acetic acid is CCN(C(=O)CN(C)CC(=O)O)C1=CCCCC1.
What is the InChIKey of 2-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-methylamino]acetic acid?
The InChIKey is MMHQSIZGLAOVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-15(11-7-5-4-6-8-11)12(16)9-14(2)10-13(17)18/h7H,3-6,8-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-methylamino]acetic acid?
2-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-methylamino]acetic acid has a molecular weight of 254.33 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[cyclohexen-1-yl(ethyl)amino]-2-oxoethyl]-methylamino]acetic acid is sourced from PubChem (CID 43442385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).