2-[2-(dimethylamino)ethyl-(3-methylsulfonylcyclohexyl)amino]acetic acid

C13H26N2O4S — CID 107425637

IUPAC2-[2-(dimethylamino)ethyl-(3-methylsulfonylcyclohexyl)amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H26N2O4S/c1-14(2)7-8-15(10-13(16)17)11-5-4-6-12(9-11)20(3,18)19/h11-12H,4-10H2,1-3H3,(H,16,17)
InChIKeyBCSGAGLBXNICAU-UHFFFAOYSA-N
MW306.43 g/mol
LogP0.29
Rot. Bonds7

About 2-[2-(dimethylamino)ethyl-(3-methylsulfonylcyclohexyl)amino]acetic acid

2-[2-(dimethylamino)ethyl-(3-methylsulfonylcyclohexyl)amino]acetic acid (PubChem CID 107425637) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-(3-methylsulfonylcyclohexyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-(3-methylsulfonylcyclohexyl)amino]acetic acid
PubChem CID107425637
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Name2-[2-(dimethylamino)ethyl-(3-methylsulfonylcyclohexyl)amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H26N2O4S/c1-14(2)7-8-15(10-13(16)17)11-5-4-6-12(9-11)20(3,18)19/h11-12H,4-10H2,1-3H3,(H,16,17)
InChIKeyBCSGAGLBXNICAU-UHFFFAOYSA-N
XLogP0.29
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(dimethylamino)ethyl-(1-methylazepan-4-yl)amino]acetic acid
CID 107426097
2-[2-(dimethylamino)ethyl-(4-propan-2-ylcycloheptyl)amino]acetic acid
CID 107426098
3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 115345834
2-methyl-2-[methyl-(3-methylsulfonylcyclohexyl)amino]propan-1-ol
CID 115927687
2-[methyl-(3-methylsulfonylcyclohexyl)amino]cyclohexan-1-ol
CID 102636517
2-[cyclododecyl(propyl)amino]acetic acid
CID 65064979
N'-methyl-N'-(3-methylsulfonylcyclohexyl)pentane-1,5-diamine
CID 107207165
2-[(3-ethylcyclopentyl)-propylamino]acetic acid
CID 65064749
2-[2-(dimethylamino)ethyl-(1-methyl-2-oxopyrrolidin-3-yl)amino]acetic acid
CID 107425395
2-[propyl-[3-(trifluoromethyl)cyclohexyl]amino]acetic acid
CID 65065038
2-[methyl-(4-methylcycloheptyl)sulfonylamino]acetic acid
CID 142345030
2-[cyclopentyl-(2-methylsulfonylcyclopentyl)amino]acetic acid
CID 65058653

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-(3-methylsulfonylcyclohexyl)amino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-(3-methylsulfonylcyclohexyl)amino]acetic acid (CID 107425637) is 2-[2-(dimethylamino)ethyl-(3-methylsulfonylcyclohexyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-(3-methylsulfonylcyclohexyl)amino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-(3-methylsulfonylcyclohexyl)amino]acetic acid is CN(C)CCN(CC(=O)O)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-(3-methylsulfonylcyclohexyl)amino]acetic acid?
The InChIKey is BCSGAGLBXNICAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-14(2)7-8-15(10-13(16)17)11-5-4-6-12(9-11)20(3,18)19/h11-12H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-(dimethylamino)ethyl-(3-methylsulfonylcyclohexyl)amino]acetic acid?
2-[2-(dimethylamino)ethyl-(3-methylsulfonylcyclohexyl)amino]acetic acid has a molecular weight of 306.43 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-(3-methylsulfonylcyclohexyl)amino]acetic acid is sourced from PubChem (CID 107425637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).