2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid

C13H28N4O2 — CID 178078829

IUPAC2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid
SMILESCN1CCN(C)CCN(CCN(C)CC(=O)O)CC1
InChIInChI=1S/C13H28N4O2/c1-14-4-5-15(2)7-10-17(9-6-14)11-8-16(3)12-13(18)19/h4-12H2,1-3H3,(H,18,19)
InChIKeyCDTSUKXHZJASQC-UHFFFAOYSA-N
MW272.39 g/mol
LogP-0.82
Rot. Bonds5

About 2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid

2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid (PubChem CID 178078829) has the molecular formula C13H28N4O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid
PubChem CID178078829
Molecular FormulaC13H28N4O2
Molecular Weight272.39 g/mol
Exact Mass272.22
IUPAC Name2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid
SMILESCN1CCN(C)CCN(CCN(C)CC(=O)O)CC1
InChIInChI=1S/C13H28N4O2/c1-14-4-5-15(2)7-10-17(9-6-14)11-8-16(3)12-13(18)19/h4-12H2,1-3H3,(H,18,19)
InChIKeyCDTSUKXHZJASQC-UHFFFAOYSA-N
XLogP-0.82
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-[2-[bis(carboxymethyl)amino]ethyl]-7-[2-[carboxymethyl(methyl)amino]ethyl]-1,4,7-triazonan-1-yl]ethyl-methylamino]acetic acid
CID 122492628
2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118005296
N,2-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 146274345
N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;ethane
CID 143417406
2-[(3,3-dimethyl-2-oxobutyl)-[3-(4,7-dimethyl-1,4,7-triazonan-1-yl)propyl]amino]acetic acid
CID 121480428
2-[1-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]cyclohexyl]acetic acid
CID 82888447
N-ethyl-N,N'-dimethyl-N'-[2-(4-methylpiperazin-1-yl)ethyl]ethane-1,2-diamine
CID 145302362
3-[carboxymethyl(methyl)amino]propanoic acid
CID 54557646
N-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 163456508
3-methyl-1-[methyl(2-pyrrolidin-1-ylethyl)amino]butan-2-one
CID 79395842
3-[methyl(2-morpholin-4-ylethyl)amino]propanoic acid
CID 60987134
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid?
The IUPAC name of 2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid (CID 178078829) is 2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid is CN1CCN(C)CCN(CCN(C)CC(=O)O)CC1.
What is the InChIKey of 2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid?
The InChIKey is CDTSUKXHZJASQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2/c1-14-4-5-15(2)7-10-17(9-6-14)11-8-16(3)12-13(18)19/h4-12H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid?
2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid has a molecular weight of 272.39 g/mol, XLogP of -0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,7-dimethyl-1,4,7-triazonan-1-yl)ethyl-methylamino]acetic acid is sourced from PubChem (CID 178078829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).