1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one

C18H33N7O2 — CID 25297349

IUPAC1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one
SMILESCC1CCN(Cc2nnnn2CCCC(=O)N2CCN(CCO)CC2)CC1
InChIInChI=1S/C18H33N7O2/c1-16-4-7-23(8-5-16)15-17-19-20-21-25(17)6-2-3-18(27)24-11-9-22(10-12-24)13-14-26/h16,26H,2-15H2,1H3
InChIKeyUXIGKCYCWDHMSA-UHFFFAOYSA-N
MW379.51 g/mol
LogP-0.18
Rot. Bonds8

About 1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one

1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one (PubChem CID 25297349) has the molecular formula C18H33N7O2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one
PubChem CID25297349
Molecular FormulaC18H33N7O2
Molecular Weight379.51 g/mol
Exact Mass379.27
IUPAC Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one
SMILESCC1CCN(Cc2nnnn2CCCC(=O)N2CCN(CCO)CC2)CC1
InChIInChI=1S/C18H33N7O2/c1-16-4-7-23(8-5-16)15-17-19-20-21-25(17)6-2-3-18(27)24-11-9-22(10-12-24)13-14-26/h16,26H,2-15H2,1H3
InChIKeyUXIGKCYCWDHMSA-UHFFFAOYSA-N
XLogP-0.18
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one (CID 25297349) is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one is CC1CCN(Cc2nnnn2CCCC(=O)N2CCN(CCO)CC2)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one?
The InChIKey is UXIGKCYCWDHMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O2/c1-16-4-7-23(8-5-16)15-17-19-20-21-25(17)6-2-3-18(27)24-11-9-22(10-12-24)13-14-26/h16,26H,2-15H2,1H3.
What are the key properties of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one?
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one has a molecular weight of 379.51 g/mol, XLogP of -0.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butan-1-one is sourced from PubChem (CID 25297349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).