2-[(benzylamino)methyl]-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-8,9-dione

C18H16N2O4 — CID 10448913

IUPAC2-[(benzylamino)methyl]-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-8,9-dione
SMILESO=C1Nc2ccc3c(c2C1=O)OC(CNCc1ccccc1)CO3
InChIInChI=1S/C18H16N2O4/c21-16-15-13(20-18(16)22)6-7-14-17(15)24-12(10-23-14)9-19-8-11-4-2-1-3-5-11/h1-7,12,19H,8-10H2,(H,20,21,22)
InChIKeyALQQHTNLZHNFSE-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.75
Rot. Bonds4

About 2-[(benzylamino)methyl]-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-8,9-dione

2-[(benzylamino)methyl]-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-8,9-dione (PubChem CID 10448913) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[(benzylamino)methyl]-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-8,9-dione.

Molecular Properties

Compound Name2-[(benzylamino)methyl]-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-8,9-dione
PubChem CID10448913
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name2-[(benzylamino)methyl]-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-8,9-dione
SMILESO=C1Nc2ccc3c(c2C1=O)OC(CNCc1ccccc1)CO3
InChIInChI=1S/C18H16N2O4/c21-16-15-13(20-18(16)22)6-7-14-17(15)24-12(10-23-14)9-19-8-11-4-2-1-3-5-11/h1-7,12,19H,8-10H2,(H,20,21,22)
InChIKeyALQQHTNLZHNFSE-UHFFFAOYSA-N
XLogP1.75
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4-methylphenyl)methylamino]methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
CID 10426405
N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 125479896
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095
N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 10731859
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
CID 867998
(2S)-2-(3-phenylpropyl)-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
CID 152841318
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile
CID 43182118
N-benzyl-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 19063201
N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
CID 118417109
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol
CID 43182111
N-[(3,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 43182098
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688

Frequently Asked Questions

What is the IUPAC name of 2-[(benzylamino)methyl]-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-8,9-dione?
The IUPAC name of 2-[(benzylamino)methyl]-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-8,9-dione (CID 10448913) is 2-[(benzylamino)methyl]-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-8,9-dione.
What is the SMILES notation for 2-[(benzylamino)methyl]-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-8,9-dione?
The canonical SMILES for 2-[(benzylamino)methyl]-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-8,9-dione is O=C1Nc2ccc3c(c2C1=O)OC(CNCc1ccccc1)CO3.
What is the InChIKey of 2-[(benzylamino)methyl]-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-8,9-dione?
The InChIKey is ALQQHTNLZHNFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-16-15-13(20-18(16)22)6-7-14-17(15)24-12(10-23-14)9-19-8-11-4-2-1-3-5-11/h1-7,12,19H,8-10H2,(H,20,21,22).
What are the key properties of 2-[(benzylamino)methyl]-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-8,9-dione?
2-[(benzylamino)methyl]-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-8,9-dione has a molecular weight of 324.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(benzylamino)methyl]-3,7-dihydro-2H-[1,4]dioxino[2,3-e]indole-8,9-dione is sourced from PubChem (CID 10448913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).