2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione

C18H17Cl2N3O3 — CID 69220579

IUPAC2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
SMILESCN(C)CCNC1=CC(=O)c2nc(Cc3c(Cl)cccc3Cl)oc2C1=O
InChIInChI=1S/C18H17Cl2N3O3/c1-23(2)7-6-21-13-9-14(24)16-18(17(13)25)26-15(22-16)8-10-11(19)4-3-5-12(10)20/h3-5,9,21H,6-8H2,1-2H3
InChIKeyYCOPQWHJPZMDRT-UHFFFAOYSA-N
MW394.26 g/mol
LogP2.99
Rot. Bonds6

About 2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione

2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione (PubChem CID 69220579) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
PubChem CID69220579
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
SMILESCN(C)CCNC1=CC(=O)c2nc(Cc3c(Cl)cccc3Cl)oc2C1=O
InChIInChI=1S/C18H17Cl2N3O3/c1-23(2)7-6-21-13-9-14(24)16-18(17(13)25)26-15(22-16)8-10-11(19)4-3-5-12(10)20/h3-5,9,21H,6-8H2,1-2H3
InChIKeyYCOPQWHJPZMDRT-UHFFFAOYSA-N
XLogP2.99
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione
CID 67392359
6-[2-(dimethylamino)ethylamino]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazole-4,7-dione
CID 68958711
2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
CID 67210261
6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione
CID 67211114
6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione
CID 67211064
2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione
CID 67210869
6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione
CID 69221684
N'-[(2,6-dichlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374397
4-N-(2,3-dichlorophenyl)-2-N-[2-(dimethylamino)ethyl]pyrimidine-2,4-diamine
CID 112887254
6-[2-(dibutylamino)ethylamino]-2,3-bis(furan-2-yl)quinoxaline-5,8-dione
CID 159597297
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 63746130
5-[(2,6-dichlorophenyl)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 139617834

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione (CID 69220579) is 2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione is CN(C)CCNC1=CC(=O)c2nc(Cc3c(Cl)cccc3Cl)oc2C1=O.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione?
The InChIKey is YCOPQWHJPZMDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c1-23(2)7-6-21-13-9-14(24)16-18(17(13)25)26-15(22-16)8-10-11(19)4-3-5-12(10)20/h3-5,9,21H,6-8H2,1-2H3.
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione?
2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione has a molecular weight of 394.26 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 69220579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).