3-methyl-N-[[(1R,2R)-2-(2-propan-2-yl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide

C19H26N2O2 — CID 10448368

IUPAC3-methyl-N-[[(1R,2R)-2-(2-propan-2-yl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide
SMILESCC(C)CC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(C(C)C)oc12
InChIInChI=1S/C19H26N2O2/c1-11(2)8-17(22)20-10-13-9-15(13)14-6-5-7-16-18(14)23-19(21-16)12(3)4/h5-7,11-13,15H,8-10H2,1-4H3,(H,20,22)/t13-,15+/m0/s1
InChIKeyMDIBXGONHGIVNZ-DZGCQCFKSA-N
MW314.43 g/mol
LogP4.22
Rot. Bonds6

About 3-methyl-N-[[(1R,2R)-2-(2-propan-2-yl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide

3-methyl-N-[[(1R,2R)-2-(2-propan-2-yl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide (PubChem CID 10448368) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-methyl-N-[[(1R,2R)-2-(2-propan-2-yl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[[(1R,2R)-2-(2-propan-2-yl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide
PubChem CID10448368
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name3-methyl-N-[[(1R,2R)-2-(2-propan-2-yl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide
SMILESCC(C)CC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(C(C)C)oc12
InChIInChI=1S/C19H26N2O2/c1-11(2)8-17(22)20-10-13-9-15(13)14-6-5-7-16-18(14)23-19(21-16)12(3)4/h5-7,11-13,15H,8-10H2,1-4H3,(H,20,22)/t13-,15+/m0/s1
InChIKeyMDIBXGONHGIVNZ-DZGCQCFKSA-N
XLogP4.22
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[(1R,2R)-2-(2-propan-2-yl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide?
The IUPAC name of 3-methyl-N-[[(1R,2R)-2-(2-propan-2-yl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide (CID 10448368) is 3-methyl-N-[[(1R,2R)-2-(2-propan-2-yl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide.
What is the SMILES notation for 3-methyl-N-[[(1R,2R)-2-(2-propan-2-yl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide?
The canonical SMILES for 3-methyl-N-[[(1R,2R)-2-(2-propan-2-yl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide is CC(C)CC(=O)NC[C@@H]1C[C@H]1c1cccc2nc(C(C)C)oc12.
What is the InChIKey of 3-methyl-N-[[(1R,2R)-2-(2-propan-2-yl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide?
The InChIKey is MDIBXGONHGIVNZ-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-11(2)8-17(22)20-10-13-9-15(13)14-6-5-7-16-18(14)23-19(21-16)12(3)4/h5-7,11-13,15H,8-10H2,1-4H3,(H,20,22)/t13-,15+/m0/s1.
What are the key properties of 3-methyl-N-[[(1R,2R)-2-(2-propan-2-yl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide?
3-methyl-N-[[(1R,2R)-2-(2-propan-2-yl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide has a molecular weight of 314.43 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[(1R,2R)-2-(2-propan-2-yl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butanamide is sourced from PubChem (CID 10448368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).