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

C14H23ClF3N5O2 — CID 66660809

IUPAC2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid;hydrochloride
SMILESCN(C)C1(CCN(C(=O)O)C(c2nccn2C)C(F)(F)F)CNC1.Cl
InChIInChI=1S/C14H22F3N5O2.ClH/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);1H
InChIKeyJHYCHTINVPBZES-UHFFFAOYSA-N
MW385.82 g/mol
LogP1.72
Rot. Bonds6

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

2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid;hydrochloride (PubChem CID 66660809) has the molecular formula C14H23ClF3N5O2 and a molecular weight of 385.82 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;hydrochloride.

Molecular Properties

Compound Name2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid;hydrochloride
PubChem CID66660809
Molecular FormulaC14H23ClF3N5O2
Molecular Weight385.82 g/mol
Exact Mass385.15
IUPAC Name2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid;hydrochloride
SMILESCN(C)C1(CCN(C(=O)O)C(c2nccn2C)C(F)(F)F)CNC1.Cl
InChIInChI=1S/C14H22F3N5O2.ClH/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);1H
InChIKeyJHYCHTINVPBZES-UHFFFAOYSA-N
XLogP1.72
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid;hydrochloride with MolForge

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Related Compounds

1-(3-(1H-imidazol-1-yl)propyl)-3-(1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl)urea
CID 659593
3-[2-[1-(Difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-(2-methylbutyl)urea
CID 56787672
3-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-1-methyl-1-[(2S)-2-methylbutyl]urea
CID 95622160
3-(Dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid
CID 66661095
[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate;hydrochloride
CID 86661340
[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate
CID 86661341
2-[3-(dimethylamino)azetidin-3-yl]ethyl N-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamate;hydrochloride
CID 141624801
2-(Azetidin-3-yl)-1-methylimidazole;2,2,2-trifluoroacetic acid
CID 146314215
1-Propan-2-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 45827982
1-[2-[1-(Difluoromethyl)imidazol-2-yl]ethyl]-3-propan-2-ylurea
CID 60221811
1-[2-[1-(Difluoromethyl)imidazol-2-yl]ethyl]-3-(2-methylpropyl)urea
CID 60221815
1-Butan-2-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 60457469

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;hydrochloride?
The IUPAC name of 2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid;hydrochloride (CID 66660809) is 2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid;hydrochloride.
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;hydrochloride?
The canonical SMILES for 2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid;hydrochloride is CN(C)C1(CCN(C(=O)O)C(c2nccn2C)C(F)(F)F)CNC1.Cl.
What is the InChIKey of 2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid;hydrochloride?
The InChIKey is JHYCHTINVPBZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N5O2.ClH/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);1H.
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;hydrochloride?
2-[3-(dimethylamino)azetidin-3-yl]ethyl-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl]carbamic acid;hydrochloride has a molecular weight of 385.82 g/mol, XLogP of 1.72, 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;hydrochloride is sourced from PubChem (CID 66660809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).