1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one

C17H23N5O — CID 91920185

IUPAC1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one
SMILESCn1nnnc1C1CCCN(C(=O)CCCc2ccccc2)C1
InChIInChI=1S/C17H23N5O/c1-21-17(18-19-20-21)15-10-6-12-22(13-15)16(23)11-5-9-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3
InChIKeyMLLNTONLVZPLQX-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.94
Rot. Bonds5

About 1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one

1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one (PubChem CID 91920185) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one
PubChem CID91920185
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one
SMILESCn1nnnc1C1CCCN(C(=O)CCCc2ccccc2)C1
InChIInChI=1S/C17H23N5O/c1-21-17(18-19-20-21)15-10-6-12-22(13-15)16(23)11-5-9-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3
InChIKeyMLLNTONLVZPLQX-UHFFFAOYSA-N
XLogP1.94
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one (CID 91920185) is 1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one is Cn1nnnc1C1CCCN(C(=O)CCCc2ccccc2)C1.
What is the InChIKey of 1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is MLLNTONLVZPLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-21-17(18-19-20-21)15-10-6-12-22(13-15)16(23)11-5-9-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3.
What are the key properties of 1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one?
1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 313.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methyltetrazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 91920185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).