2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate

C21H24ClN5O4 — CID 70521860

IUPAC2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate
SMILESCC(Oc1ccc(N(C)c2nc3ccc(Cl)cc3[n+]([O-])n2)cc1)C(=O)OCCN(C)C
InChIInChI=1S/C21H24ClN5O4/c1-14(20(28)30-12-11-25(2)3)31-17-8-6-16(7-9-17)26(4)21-23-18-10-5-15(22)13-19(18)27(29)24-21/h5-10,13-14H,11-12H2,1-4H3
InChIKeyZDDSMFQYNIPTGF-UHFFFAOYSA-N
MW445.91 g/mol
LogP2.56
Rot. Bonds8

About 2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate

2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate (PubChem CID 70521860) has the molecular formula C21H24ClN5O4 and a molecular weight of 445.91 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate
PubChem CID70521860
Molecular FormulaC21H24ClN5O4
Molecular Weight445.91 g/mol
Exact Mass445.15
IUPAC Name2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate
SMILESCC(Oc1ccc(N(C)c2nc3ccc(Cl)cc3[n+]([O-])n2)cc1)C(=O)OCCN(C)C
InChIInChI=1S/C21H24ClN5O4/c1-14(20(28)30-12-11-25(2)3)31-17-8-6-16(7-9-17)26(4)21-23-18-10-5-15(22)13-19(18)27(29)24-21/h5-10,13-14H,11-12H2,1-4H3
InChIKeyZDDSMFQYNIPTGF-UHFFFAOYSA-N
XLogP2.56
TPSA94.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-ynyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate
CID 15587061
2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)oxy]phenoxy]propanoic acid
CID 70537526
ethyl 2-[4-[(7-chlorocinnolin-3-yl)-methylamino]phenoxy]propanoate
CID 70481100
2-(dimethylamino)ethyl 2-[4-(4-chloro-2-nitroanilino)phenoxy]propanoate
CID 70527766
2-[4-[(7-chloroquinolin-3-yl)-methylamino]phenoxy]propanamide
CID 57126589
2-[(3-ethyl-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]-N,N-dimethylethanamine
CID 24749500
butyl 2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 90941759
methyl 2-[4-[(1,7-dichloroisoquinolin-3-yl)-methylamino]phenoxy]propanoate
CID 13386230
methyl 2-[4-[(7-chloro-4-oxido-1,2,4-benzotriazin-4-ium-3-yl)oxy]phenoxy]propanoate
CID 70540251
2-[(2R)-2-(4-aminophenoxy)propanoyl]oxyethyl (2R)-2-(4-aminophenoxy)propanoate
CID 124562471
(2R)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]propanamide
CID 41368435
propyl 2-[4-(6-fluoroquinolin-2-yl)oxyphenoxy]propanoate
CID 12882387

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate (CID 70521860) is 2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate is CC(Oc1ccc(N(C)c2nc3ccc(Cl)cc3[n+]([O-])n2)cc1)C(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate?
The InChIKey is ZDDSMFQYNIPTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O4/c1-14(20(28)30-12-11-25(2)3)31-17-8-6-16(7-9-17)26(4)21-23-18-10-5-15(22)13-19(18)27(29)24-21/h5-10,13-14H,11-12H2,1-4H3.
What are the key properties of 2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate?
2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate has a molecular weight of 445.91 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[4-[(7-chloro-1-oxido-1,2,4-benzotriazin-1-ium-3-yl)-methylamino]phenoxy]propanoate is sourced from PubChem (CID 70521860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).