6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one

C25H27N3O2 — CID 22597518

IUPAC6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CNCc3cccc(CNCc4ccccc4)c3)cc2NC1=O
InChIInChI=1S/C25H27N3O2/c1-18-25(29)28-23-13-22(10-11-24(23)30-18)17-27-16-21-9-5-8-20(12-21)15-26-14-19-6-3-2-4-7-19/h2-13,18,26-27H,14-17H2,1H3,(H,28,29)
InChIKeyAYJBLHIFMHTONE-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.99
Rot. Bonds8

About 6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one

6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 22597518) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID22597518
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CNCc3cccc(CNCc4ccccc4)c3)cc2NC1=O
InChIInChI=1S/C25H27N3O2/c1-18-25(29)28-23-13-22(10-11-24(23)30-18)17-27-16-21-9-5-8-20(12-21)15-26-14-19-6-3-2-4-7-19/h2-13,18,26-27H,14-17H2,1H3,(H,28,29)
InChIKeyAYJBLHIFMHTONE-UHFFFAOYSA-N
XLogP3.99
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110783688
6-[(azetidin-3-ylmethylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115207554
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194667
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770558
6-[(cyclobutylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82498131
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
N-benzyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 66716785
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-phenoxypropanamide
CID 110783645
3-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110783627
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
3-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]butanamide
CID 110783616

Frequently Asked Questions

What is the IUPAC name of 6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 22597518) is 6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(CNCc3cccc(CNCc4ccccc4)c3)cc2NC1=O.
What is the InChIKey of 6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is AYJBLHIFMHTONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-18-25(29)28-23-13-22(10-11-24(23)30-18)17-27-16-21-9-5-8-20(12-21)15-26-14-19-6-3-2-4-7-19/h2-13,18,26-27H,14-17H2,1H3,(H,28,29).
What are the key properties of 6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 401.51 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22597518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).