1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone

C16H22N6O — CID 56758889

IUPAC1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone
SMILESCN(C)Cc1ccc(C2CCCN2C(=O)Cc2nn[nH]n2)cc1
InChIInChI=1S/C16H22N6O/c1-21(2)11-12-5-7-13(8-6-12)14-4-3-9-22(14)16(23)10-15-17-19-20-18-15/h5-8,14H,3-4,9-11H2,1-2H3,(H,17,18,19,20)
InChIKeyOBBZTXTWXXDYRW-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.17
Rot. Bonds5

About 1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone

1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone (PubChem CID 56758889) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone
PubChem CID56758889
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone
SMILESCN(C)Cc1ccc(C2CCCN2C(=O)Cc2nn[nH]n2)cc1
InChIInChI=1S/C16H22N6O/c1-21(2)11-12-5-7-13(8-6-12)14-4-3-9-22(14)16(23)10-15-17-19-20-18-15/h5-8,14H,3-4,9-11H2,1-2H3,(H,17,18,19,20)
InChIKeyOBBZTXTWXXDYRW-UHFFFAOYSA-N
XLogP1.17
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56873767
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 70761404
[(2S)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 97190267
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-2-imidazol-1-ylethanone
CID 70774951
(3-amino-4-chloro-1H-pyrazol-5-yl)-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone
CID 77098141
3-(benzenesulfonyl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one
CID 131916904
5-[3-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 118772835
5-[3-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 125168640
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75841513
4-[(2S)-2-[4-[(dimethylamino)methyl]phenyl]pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 164635502
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 70706627
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one
CID 70738677

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone?
The IUPAC name of 1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone (CID 56758889) is 1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone.
What is the SMILES notation for 1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone?
The canonical SMILES for 1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone is CN(C)Cc1ccc(C2CCCN2C(=O)Cc2nn[nH]n2)cc1.
What is the InChIKey of 1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone?
The InChIKey is OBBZTXTWXXDYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-21(2)11-12-5-7-13(8-6-12)14-4-3-9-22(14)16(23)10-15-17-19-20-18-15/h5-8,14H,3-4,9-11H2,1-2H3,(H,17,18,19,20).
What are the key properties of 1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone?
1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone has a molecular weight of 314.39 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]-2-(2H-tetrazol-5-yl)ethanone is sourced from PubChem (CID 56758889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).