1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole

C18H25N5O2 — CID 51110432

IUPAC1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole
SMILESCCCCn1nnnc1CN1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H25N5O2/c1-2-3-9-23-18(19-20-21-23)13-22-8-4-5-15(22)14-6-7-16-17(12-14)25-11-10-24-16/h6-7,12,15H,2-5,8-11,13H2,1H3
InChIKeyQVTWYWBPNHTPJB-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.58
Rot. Bonds6

About 1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole

1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole (PubChem CID 51110432) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole.

Molecular Properties

Compound Name1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole
PubChem CID51110432
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole
SMILESCCCCn1nnnc1CN1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H25N5O2/c1-2-3-9-23-18(19-20-21-23)13-22-8-4-5-15(22)14-6-7-16-17(12-14)25-11-10-24-16/h6-7,12,15H,2-5,8-11,13H2,1H3
InChIKeyQVTWYWBPNHTPJB-UHFFFAOYSA-N
XLogP2.58
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1-butyltetrazole
CID 55829935
1-butyl-5-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]tetrazole
CID 51929863
5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole
CID 17418366
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxypropyl)pyrrolidine
CID 94394264
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxypropyl)pyrrolidine
CID 94394263
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 39996995
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine
CID 146419445
4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]butanenitrile
CID 94468427
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289
2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 47521726
1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one
CID 160697359
N-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 146419708

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole?
The IUPAC name of 1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole (CID 51110432) is 1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole.
What is the SMILES notation for 1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole?
The canonical SMILES for 1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole is CCCCn1nnnc1CN1CCCC1c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole?
The InChIKey is QVTWYWBPNHTPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-2-3-9-23-18(19-20-21-23)13-22-8-4-5-15(22)14-6-7-16-17(12-14)25-11-10-24-16/h6-7,12,15H,2-5,8-11,13H2,1H3.
What are the key properties of 1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole?
1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole has a molecular weight of 343.43 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]tetrazole is sourced from PubChem (CID 51110432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).