5-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-(oxan-4-yl)tetrazole

C18H25N5O — CID 138054052

IUPAC5-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-(oxan-4-yl)tetrazole
SMILESCc1cccc(C2CCCN2c2nnnn2C2CCOCC2)c1C
InChIInChI=1S/C18H25N5O/c1-13-5-3-6-16(14(13)2)17-7-4-10-22(17)18-19-20-21-23(18)15-8-11-24-12-9-15/h3,5-6,15,17H,4,7-12H2,1-2H3
InChIKeyFTDYHIFKJGJPIJ-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.98
Rot. Bonds3

About 5-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-(oxan-4-yl)tetrazole

5-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-(oxan-4-yl)tetrazole (PubChem CID 138054052) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 5-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-(oxan-4-yl)tetrazole.

Molecular Properties

Compound Name5-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-(oxan-4-yl)tetrazole
PubChem CID138054052
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name5-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-(oxan-4-yl)tetrazole
SMILESCc1cccc(C2CCCN2c2nnnn2C2CCOCC2)c1C
InChIInChI=1S/C18H25N5O/c1-13-5-3-6-16(14(13)2)17-7-4-10-22(17)18-19-20-21-23(18)15-8-11-24-12-9-15/h3,5-6,15,17H,4,7-12H2,1-2H3
InChIKeyFTDYHIFKJGJPIJ-UHFFFAOYSA-N
XLogP2.98
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
CID 75373974
(2R)-2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
CID 97217888
1-[(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-(2,3-dimethylphenyl)piperazine
CID 3208714
2-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]ethanone
CID 119336658
1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 127265295
(2,3-dimethylphenyl)cyclodecane
CID 21161883
3-methyl-2-[1-(oxan-3-yl)tetrazol-5-yl]aniline
CID 63361668
2-[2-(2,3-dimethylphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120976383
3-[(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 653718
[(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 124571225
N-methyl-1-[1-(oxan-4-yl)tetrazol-5-yl]methanamine
CID 62737642
[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119800987

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-(oxan-4-yl)tetrazole?
The IUPAC name of 5-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-(oxan-4-yl)tetrazole (CID 138054052) is 5-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-(oxan-4-yl)tetrazole.
What is the SMILES notation for 5-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-(oxan-4-yl)tetrazole?
The canonical SMILES for 5-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-(oxan-4-yl)tetrazole is Cc1cccc(C2CCCN2c2nnnn2C2CCOCC2)c1C.
What is the InChIKey of 5-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-(oxan-4-yl)tetrazole?
The InChIKey is FTDYHIFKJGJPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-13-5-3-6-16(14(13)2)17-7-4-10-22(17)18-19-20-21-23(18)15-8-11-24-12-9-15/h3,5-6,15,17H,4,7-12H2,1-2H3.
What are the key properties of 5-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-(oxan-4-yl)tetrazole?
5-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-(oxan-4-yl)tetrazole has a molecular weight of 327.43 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-(oxan-4-yl)tetrazole is sourced from PubChem (CID 138054052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).