4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide

C20H25N3O2 — CID 17489542

IUPAC4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide
SMILESCCN1CC(CN(C)Cc2ccc(C(N)=O)cc2)Oc2ccccc21
InChIInChI=1S/C20H25N3O2/c1-3-23-14-17(25-19-7-5-4-6-18(19)23)13-22(2)12-15-8-10-16(11-9-15)20(21)24/h4-11,17H,3,12-14H2,1-2H3,(H2,21,24)
InChIKeyYKDVUZHKLYDKEH-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.50
Rot. Bonds6

About 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide

4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide (PubChem CID 17489542) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide.

Molecular Properties

Compound Name4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide
PubChem CID17489542
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide
SMILESCCN1CC(CN(C)Cc2ccc(C(N)=O)cc2)Oc2ccccc21
InChIInChI=1S/C20H25N3O2/c1-3-23-14-17(25-19-7-5-4-6-18(19)23)13-22(2)12-15-8-10-16(11-9-15)20(21)24/h4-11,17H,3,12-14H2,1-2H3,(H2,21,24)
InChIKeyYKDVUZHKLYDKEH-UHFFFAOYSA-N
XLogP2.50
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide?
The IUPAC name of 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide (CID 17489542) is 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide.
What is the SMILES notation for 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide?
The canonical SMILES for 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide is CCN1CC(CN(C)Cc2ccc(C(N)=O)cc2)Oc2ccccc21.
What is the InChIKey of 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide?
The InChIKey is YKDVUZHKLYDKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-3-23-14-17(25-19-7-5-4-6-18(19)23)13-22(2)12-15-8-10-16(11-9-15)20(21)24/h4-11,17H,3,12-14H2,1-2H3,(H2,21,24).
What are the key properties of 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide?
4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide has a molecular weight of 339.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 17489542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).