1-(2-tert-butylpiperazin-1-yl)-3-[2-(2-methyl-2-morpholin-3-ylpropyl)tetrazol-5-yl]propan-1-one

C20H37N7O2 — CID 137429348

IUPAC1-(2-tert-butylpiperazin-1-yl)-3-[2-(2-methyl-2-morpholin-3-ylpropyl)tetrazol-5-yl]propan-1-one
SMILESCC(C)(C)C1CNCCN1C(=O)CCc1nnn(CC(C)(C)C2COCCN2)n1
InChIInChI=1S/C20H37N7O2/c1-19(2,3)16-12-21-8-10-26(16)18(28)7-6-17-23-25-27(24-17)14-20(4,5)15-13-29-11-9-22-15/h15-16,21-22H,6-14H2,1-5H3
InChIKeyFJCQIMGECNXIDX-UHFFFAOYSA-N
MW407.56 g/mol
LogP0.47
Rot. Bonds6

About 1-(2-tert-butylpiperazin-1-yl)-3-[2-(2-methyl-2-morpholin-3-ylpropyl)tetrazol-5-yl]propan-1-one

1-(2-tert-butylpiperazin-1-yl)-3-[2-(2-methyl-2-morpholin-3-ylpropyl)tetrazol-5-yl]propan-1-one (PubChem CID 137429348) has the molecular formula C20H37N7O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-(2-tert-butylpiperazin-1-yl)-3-[2-(2-methyl-2-morpholin-3-ylpropyl)tetrazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(2-tert-butylpiperazin-1-yl)-3-[2-(2-methyl-2-morpholin-3-ylpropyl)tetrazol-5-yl]propan-1-one
PubChem CID137429348
Molecular FormulaC20H37N7O2
Molecular Weight407.56 g/mol
Exact Mass407.30
IUPAC Name1-(2-tert-butylpiperazin-1-yl)-3-[2-(2-methyl-2-morpholin-3-ylpropyl)tetrazol-5-yl]propan-1-one
SMILESCC(C)(C)C1CNCCN1C(=O)CCc1nnn(CC(C)(C)C2COCCN2)n1
InChIInChI=1S/C20H37N7O2/c1-19(2,3)16-12-21-8-10-26(16)18(28)7-6-17-23-25-27(24-17)14-20(4,5)15-13-29-11-9-22-15/h15-16,21-22H,6-14H2,1-5H3
InChIKeyFJCQIMGECNXIDX-UHFFFAOYSA-N
XLogP0.47
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylpiperazin-1-yl)-3-[2-(2-methyl-2-morpholin-3-ylpropyl)tetrazol-5-yl]propan-1-one?
The IUPAC name of 1-(2-tert-butylpiperazin-1-yl)-3-[2-(2-methyl-2-morpholin-3-ylpropyl)tetrazol-5-yl]propan-1-one (CID 137429348) is 1-(2-tert-butylpiperazin-1-yl)-3-[2-(2-methyl-2-morpholin-3-ylpropyl)tetrazol-5-yl]propan-1-one.
What is the SMILES notation for 1-(2-tert-butylpiperazin-1-yl)-3-[2-(2-methyl-2-morpholin-3-ylpropyl)tetrazol-5-yl]propan-1-one?
The canonical SMILES for 1-(2-tert-butylpiperazin-1-yl)-3-[2-(2-methyl-2-morpholin-3-ylpropyl)tetrazol-5-yl]propan-1-one is CC(C)(C)C1CNCCN1C(=O)CCc1nnn(CC(C)(C)C2COCCN2)n1.
What is the InChIKey of 1-(2-tert-butylpiperazin-1-yl)-3-[2-(2-methyl-2-morpholin-3-ylpropyl)tetrazol-5-yl]propan-1-one?
The InChIKey is FJCQIMGECNXIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O2/c1-19(2,3)16-12-21-8-10-26(16)18(28)7-6-17-23-25-27(24-17)14-20(4,5)15-13-29-11-9-22-15/h15-16,21-22H,6-14H2,1-5H3.
What are the key properties of 1-(2-tert-butylpiperazin-1-yl)-3-[2-(2-methyl-2-morpholin-3-ylpropyl)tetrazol-5-yl]propan-1-one?
1-(2-tert-butylpiperazin-1-yl)-3-[2-(2-methyl-2-morpholin-3-ylpropyl)tetrazol-5-yl]propan-1-one has a molecular weight of 407.56 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylpiperazin-1-yl)-3-[2-(2-methyl-2-morpholin-3-ylpropyl)tetrazol-5-yl]propan-1-one is sourced from PubChem (CID 137429348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).