N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]formamide;molecular hydrogen;morpholine

C16H27N3O3 — CID 176691152

IUPACN-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]formamide;molecular hydrogen;morpholine
SMILESC1COCCN1.Cc1cccc2c(C(C)(C)NC=O)noc12.[H][H].[H][H]
InChIInChI=1S/C12H14N2O2.C4H9NO.2H2/c1-8-5-4-6-9-10(8)16-14-11(9)12(2,3)13-7-15;1-3-6-4-2-5-1;;/h4-7H,1-3H3,(H,13,15);5H,1-4H2;2*1H
InChIKeyXBMDCYIOVUUMTJ-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.22
Rot. Bonds3

About N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]formamide;molecular hydrogen;morpholine

N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]formamide;molecular hydrogen;morpholine (PubChem CID 176691152) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]formamide;molecular hydrogen;morpholine.

Molecular Properties

Compound NameN-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]formamide;molecular hydrogen;morpholine
PubChem CID176691152
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC NameN-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]formamide;molecular hydrogen;morpholine
SMILESC1COCCN1.Cc1cccc2c(C(C)(C)NC=O)noc12.[H][H].[H][H]
InChIInChI=1S/C12H14N2O2.C4H9NO.2H2/c1-8-5-4-6-9-10(8)16-14-11(9)12(2,3)13-7-15;1-3-6-4-2-5-1;;/h4-7H,1-3H3,(H,13,15);5H,1-4H2;2*1H
InChIKeyXBMDCYIOVUUMTJ-UHFFFAOYSA-N
XLogP2.22
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]formamide;molecular hydrogen;morpholine?
The IUPAC name of N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]formamide;molecular hydrogen;morpholine (CID 176691152) is N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]formamide;molecular hydrogen;morpholine.
What is the SMILES notation for N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]formamide;molecular hydrogen;morpholine?
The canonical SMILES for N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]formamide;molecular hydrogen;morpholine is C1COCCN1.Cc1cccc2c(C(C)(C)NC=O)noc12.[H][H].[H][H].
What is the InChIKey of N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]formamide;molecular hydrogen;morpholine?
The InChIKey is XBMDCYIOVUUMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.C4H9NO.2H2/c1-8-5-4-6-9-10(8)16-14-11(9)12(2,3)13-7-15;1-3-6-4-2-5-1;;/h4-7H,1-3H3,(H,13,15);5H,1-4H2;2*1H.
What are the key properties of N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]formamide;molecular hydrogen;morpholine?
N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]formamide;molecular hydrogen;morpholine has a molecular weight of 309.41 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-methyl-1,2-benzoxazol-3-yl)propan-2-yl]formamide;molecular hydrogen;morpholine is sourced from PubChem (CID 176691152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).