N-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide

C18H27N3O2 — CID 56784377

IUPACN-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide
SMILESO=C(NC1CCN(Cc2noc3c2CCCC3)CC1)C1CCC1
InChIInChI=1S/C18H27N3O2/c22-18(13-4-3-5-13)19-14-8-10-21(11-9-14)12-16-15-6-1-2-7-17(15)23-20-16/h13-14H,1-12H2,(H,19,22)
InChIKeyAQCFMFKHDBMLGB-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.43
Rot. Bonds4

About N-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide

N-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide (PubChem CID 56784377) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide
PubChem CID56784377
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC NameN-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide
SMILESO=C(NC1CCN(Cc2noc3c2CCCC3)CC1)C1CCC1
InChIInChI=1S/C18H27N3O2/c22-18(13-4-3-5-13)19-14-8-10-21(11-9-14)12-16-15-6-1-2-7-17(15)23-20-16/h13-14H,1-12H2,(H,19,22)
InChIKeyAQCFMFKHDBMLGB-UHFFFAOYSA-N
XLogP2.43
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 56704286
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CID 71972548
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CID 72937319
CID 72937319
CID 97404558
CID 97404558
CID 97405657
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CID 23006278
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CID 6621453
CID 6621453

Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide?
The IUPAC name of N-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide (CID 56784377) is N-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide is O=C(NC1CCN(Cc2noc3c2CCCC3)CC1)C1CCC1.
What is the InChIKey of N-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide?
The InChIKey is AQCFMFKHDBMLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c22-18(13-4-3-5-13)19-14-8-10-21(11-9-14)12-16-15-6-1-2-7-17(15)23-20-16/h13-14H,1-12H2,(H,19,22).
What are the key properties of N-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide?
N-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide has a molecular weight of 317.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide is sourced from PubChem (CID 56784377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).