N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C12H18N2O2 — CID 5079297

IUPACN-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCCC(C)NC(=O)c1noc2c1CCCC2
InChIInChI=1S/C12H18N2O2/c1-3-8(2)13-12(15)11-9-6-4-5-7-10(9)16-14-11/h8H,3-7H2,1-2H3,(H,13,15)
InChIKeyZOICWBRNANHQJY-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.08
Rot. Bonds3

About N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 5079297) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID5079297
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC NameN-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCCC(C)NC(=O)c1noc2c1CCCC2
InChIInChI=1S/C12H18N2O2/c1-3-8(2)13-12(15)11-9-6-4-5-7-10(9)16-14-11/h8H,3-7H2,1-2H3,(H,13,15)
InChIKeyZOICWBRNANHQJY-UHFFFAOYSA-N
XLogP2.08
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 5079297) is N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CCC(C)NC(=O)c1noc2c1CCCC2.
What is the InChIKey of N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is ZOICWBRNANHQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-8(2)13-12(15)11-9-6-4-5-7-10(9)16-14-11/h8H,3-7H2,1-2H3,(H,13,15).
What are the key properties of N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 222.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 5079297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).