4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one

C19H27N5O2 — CID 46991069

IUPAC4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one
SMILESCCOc1ccc(CCCC(=O)N2CCC(c3nn[nH]n3)CC2)cc1C
InChIInChI=1S/C19H27N5O2/c1-3-26-17-8-7-15(13-14(17)2)5-4-6-18(25)24-11-9-16(10-12-24)19-20-22-23-21-19/h7-8,13,16H,3-6,9-12H2,1-2H3,(H,20,21,22,23)
InChIKeyNGOGXGHYJMEMFQ-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.64
Rot. Bonds7

About 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one

4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one (PubChem CID 46991069) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one
PubChem CID46991069
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one
SMILESCCOc1ccc(CCCC(=O)N2CCC(c3nn[nH]n3)CC2)cc1C
InChIInChI=1S/C19H27N5O2/c1-3-26-17-8-7-15(13-14(17)2)5-4-6-18(25)24-11-9-16(10-12-24)19-20-22-23-21-19/h7-8,13,16H,3-6,9-12H2,1-2H3,(H,20,21,22,23)
InChIKeyNGOGXGHYJMEMFQ-UHFFFAOYSA-N
XLogP2.64
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one (CID 46991069) is 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one is CCOc1ccc(CCCC(=O)N2CCC(c3nn[nH]n3)CC2)cc1C.
What is the InChIKey of 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one?
The InChIKey is NGOGXGHYJMEMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-3-26-17-8-7-15(13-14(17)2)5-4-6-18(25)24-11-9-16(10-12-24)19-20-22-23-21-19/h7-8,13,16H,3-6,9-12H2,1-2H3,(H,20,21,22,23).
What are the key properties of 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one?
4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one has a molecular weight of 357.46 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 46991069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).