2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid

C14H22F3N5O2 — CID 66660810

IUPAC2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid
SMILESCN(C)C1(CCN(C(=O)O)C(c2nccn2C)C(F)(F)F)CNC1
InChIInChI=1S/C14H22F3N5O2/c1-20(2)13(8-18-9-13)4-6-22(12(23)24)10(14(15,16)17)11-19-5-7-21(11)3/h5,7,10,18H,4,6,8-9H2,1-3H3,(H,23,24)
InChIKeyUHOGWVXRCUVEKD-UHFFFAOYSA-N
MW349.36 g/mol
LogP1.30
Rot. Bonds6

About 2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid

2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid (PubChem CID 66660810) has the molecular formula C14H22F3N5O2 and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid
PubChem CID66660810
Molecular FormulaC14H22F3N5O2
Molecular Weight349.36 g/mol
Exact Mass349.17
IUPAC Name2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid
SMILESCN(C)C1(CCN(C(=O)O)C(c2nccn2C)C(F)(F)F)CNC1
InChIInChI=1S/C14H22F3N5O2/c1-20(2)13(8-18-9-13)4-6-22(12(23)24)10(14(15,16)17)11-19-5-7-21(11)3/h5,7,10,18H,4,6,8-9H2,1-3H3,(H,23,24)
InChIKeyUHOGWVXRCUVEKD-UHFFFAOYSA-N
XLogP1.30
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid?
The IUPAC name of 2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid (CID 66660810) is 2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid.
What is the SMILES notation for 2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid?
The canonical SMILES for 2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid is CN(C)C1(CCN(C(=O)O)C(c2nccn2C)C(F)(F)F)CNC1.
What is the InChIKey of 2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid?
The InChIKey is UHOGWVXRCUVEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O2/c1-20(2)13(8-18-9-13)4-6-22(12(23)24)10(14(15,16)17)11-19-5-7-21(11)3/h5,7,10,18H,4,6,8-9H2,1-3H3,(H,23,24).
What are the key properties of 2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid?
2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid has a molecular weight of 349.36 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid is sourced from PubChem (CID 66660810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).