2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone

C19H26N4O2 — CID 126427678

IUPAC2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(C)n([C@H]2CCN(C(=O)Cc3cccc(OCCN)c3)C2)n1
InChIInChI=1S/C19H26N4O2/c1-14-10-15(2)23(21-14)17-6-8-22(13-17)19(24)12-16-4-3-5-18(11-16)25-9-7-20/h3-5,10-11,17H,6-9,12-13,20H2,1-2H3/t17-/m0/s1
InChIKeyUWBHZVBAQPMDNX-KRWDZBQOSA-N
MW342.44 g/mol
LogP1.85
Rot. Bonds6

About 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone

2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone (PubChem CID 126427678) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
PubChem CID126427678
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(C)n([C@H]2CCN(C(=O)Cc3cccc(OCCN)c3)C2)n1
InChIInChI=1S/C19H26N4O2/c1-14-10-15(2)23(21-14)17-6-8-22(13-17)19(24)12-16-4-3-5-18(11-16)25-9-7-20/h3-5,10-11,17H,6-9,12-13,20H2,1-2H3/t17-/m0/s1
InChIKeyUWBHZVBAQPMDNX-KRWDZBQOSA-N
XLogP1.85
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-3-(3-fluorophenoxy)propan-1-one
CID 95293526
2-[3-(2-aminoethoxy)phenyl]-1-(3-azabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171153351
2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 126450881
2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 171712197
1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-3-(4-fluorophenoxy)propan-1-one
CID 95351896
2-[3-(2-aminoethoxy)phenyl]-1-[(3R)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 126436200
2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
CID 97142971
1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95978642
acetic acid;2-[3-(2-aminoethoxy)phenyl]-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 154906782
2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124725456
3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 70725317
N-[(3aS,5R,6R,7aR)-2-[2-[3-(2-aminoethoxy)phenyl]acetyl]-6-(cyclopropylmethoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172669358

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone (CID 126427678) is 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone is Cc1cc(C)n([C@H]2CCN(C(=O)Cc3cccc(OCCN)c3)C2)n1.
What is the InChIKey of 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is UWBHZVBAQPMDNX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-14-10-15(2)23(21-14)17-6-8-22(13-17)19(24)12-16-4-3-5-18(11-16)25-9-7-20/h3-5,10-11,17H,6-9,12-13,20H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone?
2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 342.44 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethoxy)phenyl]-1-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 126427678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).