2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid

C13H27N3O4S — CID 107425042

IUPAC2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H27N3O4S/c1-14(2)7-8-15(11-13(17)18)9-12-5-4-6-16(10-12)21(3,19)20/h12H,4-11H2,1-3H3,(H,17,18)
InChIKeyOBWKTFZQVDYDQT-UHFFFAOYSA-N
MW321.44 g/mol
LogP-0.39
Rot. Bonds8

About 2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid

2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid (PubChem CID 107425042) has the molecular formula C13H27N3O4S and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid
PubChem CID107425042
Molecular FormulaC13H27N3O4S
Molecular Weight321.44 g/mol
Exact Mass321.17
IUPAC Name2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H27N3O4S/c1-14(2)7-8-15(11-13(17)18)9-12-5-4-6-16(10-12)21(3,19)20/h12H,4-11H2,1-3H3,(H,17,18)
InChIKeyOBWKTFZQVDYDQT-UHFFFAOYSA-N
XLogP-0.39
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetate
CID 79623241
N-(2-bromoethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutanamine
CID 102861031
N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 79622478
2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]cyclohexan-1-ol
CID 102636407
N'-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]ethane-1,2-diamine
CID 79609989
1-[ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]-2-methylpropan-2-ol
CID 115278735
2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide
CID 79612367
N-methyl-N'-[(1-methylsulfonylpiperidin-3-yl)methyl]-N'-propylethane-1,2-diamine
CID 79612634
3-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanenitrile
CID 113249300
2-[(1-methylsulfonylpiperidin-3-yl)methyl-propan-2-ylamino]cyclohexan-1-ol
CID 84595718
3-(dimethylamino)-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 79610749
4-N-ethyl-4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1,4-diamine
CID 79612396

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid (CID 107425042) is 2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid is CN(C)CCN(CC(=O)O)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid?
The InChIKey is OBWKTFZQVDYDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O4S/c1-14(2)7-8-15(11-13(17)18)9-12-5-4-6-16(10-12)21(3,19)20/h12H,4-11H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid?
2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid has a molecular weight of 321.44 g/mol, XLogP of -0.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid is sourced from PubChem (CID 107425042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).