1-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,3,3-trimethylurea

C17H29N5O — CID 166603329

IUPAC1-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)C1CCN(c2ccc(C(C)(C)C)nn2)CC1
InChIInChI=1S/C17H29N5O/c1-17(2,3)14-7-8-15(19-18-14)22-11-9-13(10-12-22)21(6)16(23)20(4)5/h7-8,13H,9-12H2,1-6H3
InChIKeyYNDIIYPHZGBYME-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.36
Rot. Bonds2

About 1-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,3,3-trimethylurea

1-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,3,3-trimethylurea (PubChem CID 166603329) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,3,3-trimethylurea
PubChem CID166603329
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name1-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)C1CCN(c2ccc(C(C)(C)C)nn2)CC1
InChIInChI=1S/C17H29N5O/c1-17(2,3)14-7-8-15(19-18-14)22-11-9-13(10-12-22)21(6)16(23)20(4)5/h7-8,13H,9-12H2,1-6H3
InChIKeyYNDIIYPHZGBYME-UHFFFAOYSA-N
XLogP2.36
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,3,3-trimethylurea?
The IUPAC name of 1-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,3,3-trimethylurea (CID 166603329) is 1-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,3,3-trimethylurea is CN(C)C(=O)N(C)C1CCN(c2ccc(C(C)(C)C)nn2)CC1.
What is the InChIKey of 1-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,3,3-trimethylurea?
The InChIKey is YNDIIYPHZGBYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-17(2,3)14-7-8-15(19-18-14)22-11-9-13(10-12-22)21(6)16(23)20(4)5/h7-8,13H,9-12H2,1-6H3.
What are the key properties of 1-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,3,3-trimethylurea?
1-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,3,3-trimethylurea has a molecular weight of 319.45 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]-1,3,3-trimethylurea is sourced from PubChem (CID 166603329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).