2-[2-(dimethylamino)ethyl-(1-methylazepan-4-yl)amino]acetic acid

C13H27N3O2 — CID 107426097

IUPAC2-[2-(dimethylamino)ethyl-(1-methylazepan-4-yl)amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C1CCCN(C)CC1
InChIInChI=1S/C13H27N3O2/c1-14(2)9-10-16(11-13(17)18)12-5-4-7-15(3)8-6-12/h12H,4-11H2,1-3H3,(H,17,18)
InChIKeyYOCYIYNRBHHIJD-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.42
Rot. Bonds6

About 2-[2-(dimethylamino)ethyl-(1-methylazepan-4-yl)amino]acetic acid

2-[2-(dimethylamino)ethyl-(1-methylazepan-4-yl)amino]acetic acid (PubChem CID 107426097) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-(1-methylazepan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-(1-methylazepan-4-yl)amino]acetic acid
PubChem CID107426097
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name2-[2-(dimethylamino)ethyl-(1-methylazepan-4-yl)amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C1CCCN(C)CC1
InChIInChI=1S/C13H27N3O2/c1-14(2)9-10-16(11-13(17)18)12-5-4-7-15(3)8-6-12/h12H,4-11H2,1-3H3,(H,17,18)
InChIKeyYOCYIYNRBHHIJD-UHFFFAOYSA-N
XLogP0.42
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(dimethylamino)ethyl-(4-propan-2-ylcycloheptyl)amino]acetic acid
CID 107426098
2-[2-methoxyethyl-(1-methylpiperidin-4-yl)amino]acetic acid
CID 65067210
2-[(1-methylpyrrolidin-3-yl)-propylamino]acetic acid
CID 65065282
2-[2-(dimethylamino)ethyl-(1-methyl-2-oxopyrrolidin-3-yl)amino]acetic acid
CID 107425395
2-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]acetic acid
CID 65063962
2-[2-(dimethylamino)ethyl-(3-methylsulfonylcyclohexyl)amino]acetic acid
CID 107425637
3-[2-(dimethylamino)ethyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoic acid
CID 62232103
2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]acetic acid
CID 96639224
2-[cyclopentyl(cyclopentylmethyl)amino]acetic acid
CID 61342644
2-[cyclopropylmethyl-(1-propan-2-ylazepan-4-yl)amino]acetic acid
CID 65076862
2-[cyclopentyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]acetic acid
CID 60834292
2-[cyclododecyl(propyl)amino]acetic acid
CID 65064979

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-(1-methylazepan-4-yl)amino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-(1-methylazepan-4-yl)amino]acetic acid (CID 107426097) is 2-[2-(dimethylamino)ethyl-(1-methylazepan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-(1-methylazepan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-(1-methylazepan-4-yl)amino]acetic acid is CN(C)CCN(CC(=O)O)C1CCCN(C)CC1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-(1-methylazepan-4-yl)amino]acetic acid?
The InChIKey is YOCYIYNRBHHIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-14(2)9-10-16(11-13(17)18)12-5-4-7-15(3)8-6-12/h12H,4-11H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(dimethylamino)ethyl-(1-methylazepan-4-yl)amino]acetic acid?
2-[2-(dimethylamino)ethyl-(1-methylazepan-4-yl)amino]acetic acid has a molecular weight of 257.38 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-(1-methylazepan-4-yl)amino]acetic acid is sourced from PubChem (CID 107426097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).