N,2-dimethoxy-N-methyl-2-(1-methylbenzotriazol-5-yl)acetamide;2-methoxy-2-(1-methylbenzotriazol-5-yl)acetic acid

C22H27N7O6 — CID 158223735

IUPACN,2-dimethoxy-N-methyl-2-(1-methylbenzotriazol-5-yl)acetamide;2-methoxy-2-(1-methylbenzotriazol-5-yl)acetic acid
SMILESCOC(C(=O)N(C)OC)c1ccc2c(c1)nnn2C.COC(C(=O)O)c1ccc2c(c1)nnn2C
InChIInChI=1S/C12H16N4O3.C10H11N3O3/c1-15-10-6-5-8(7-9(10)13-14-15)11(18-3)12(17)16(2)19-4;1-13-8-4-3-6(5-7(8)11-12-13)9(16-2)10(14)15/h5-7,11H,1-4H3;3-5,9H,1-2H3,(H,14,15)
InChIKeyGDOAGHGXTKZYOL-UHFFFAOYSA-N
MW485.50 g/mol
LogP1.42
Rot. Bonds7

About N,2-dimethoxy-N-methyl-2-(1-methylbenzotriazol-5-yl)acetamide;2-methoxy-2-(1-methylbenzotriazol-5-yl)acetic acid

N,2-dimethoxy-N-methyl-2-(1-methylbenzotriazol-5-yl)acetamide;2-methoxy-2-(1-methylbenzotriazol-5-yl)acetic acid (PubChem CID 158223735) has the molecular formula C22H27N7O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is N,2-dimethoxy-N-methyl-2-(1-methylbenzotriazol-5-yl)acetamide;2-methoxy-2-(1-methylbenzotriazol-5-yl)acetic acid.

Molecular Properties

Compound NameN,2-dimethoxy-N-methyl-2-(1-methylbenzotriazol-5-yl)acetamide;2-methoxy-2-(1-methylbenzotriazol-5-yl)acetic acid
PubChem CID158223735
Molecular FormulaC22H27N7O6
Molecular Weight485.50 g/mol
Exact Mass485.20
IUPAC NameN,2-dimethoxy-N-methyl-2-(1-methylbenzotriazol-5-yl)acetamide;2-methoxy-2-(1-methylbenzotriazol-5-yl)acetic acid
SMILESCOC(C(=O)N(C)OC)c1ccc2c(c1)nnn2C.COC(C(=O)O)c1ccc2c(c1)nnn2C
InChIInChI=1S/C12H16N4O3.C10H11N3O3/c1-15-10-6-5-8(7-9(10)13-14-15)11(18-3)12(17)16(2)19-4;1-13-8-4-3-6(5-7(8)11-12-13)9(16-2)10(14)15/h5-7,11H,1-4H3;3-5,9H,1-2H3,(H,14,15)
InChIKeyGDOAGHGXTKZYOL-UHFFFAOYSA-N
XLogP1.42
TPSA146.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethoxy-N-methyl-2-(1-methylbenzotriazol-5-yl)acetamide;2-methoxy-2-(1-methylbenzotriazol-5-yl)acetic acid?
The IUPAC name of N,2-dimethoxy-N-methyl-2-(1-methylbenzotriazol-5-yl)acetamide;2-methoxy-2-(1-methylbenzotriazol-5-yl)acetic acid (CID 158223735) is N,2-dimethoxy-N-methyl-2-(1-methylbenzotriazol-5-yl)acetamide;2-methoxy-2-(1-methylbenzotriazol-5-yl)acetic acid.
What is the SMILES notation for N,2-dimethoxy-N-methyl-2-(1-methylbenzotriazol-5-yl)acetamide;2-methoxy-2-(1-methylbenzotriazol-5-yl)acetic acid?
The canonical SMILES for N,2-dimethoxy-N-methyl-2-(1-methylbenzotriazol-5-yl)acetamide;2-methoxy-2-(1-methylbenzotriazol-5-yl)acetic acid is COC(C(=O)N(C)OC)c1ccc2c(c1)nnn2C.COC(C(=O)O)c1ccc2c(c1)nnn2C.
What is the InChIKey of N,2-dimethoxy-N-methyl-2-(1-methylbenzotriazol-5-yl)acetamide;2-methoxy-2-(1-methylbenzotriazol-5-yl)acetic acid?
The InChIKey is GDOAGHGXTKZYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3.C10H11N3O3/c1-15-10-6-5-8(7-9(10)13-14-15)11(18-3)12(17)16(2)19-4;1-13-8-4-3-6(5-7(8)11-12-13)9(16-2)10(14)15/h5-7,11H,1-4H3;3-5,9H,1-2H3,(H,14,15).
What are the key properties of N,2-dimethoxy-N-methyl-2-(1-methylbenzotriazol-5-yl)acetamide;2-methoxy-2-(1-methylbenzotriazol-5-yl)acetic acid?
N,2-dimethoxy-N-methyl-2-(1-methylbenzotriazol-5-yl)acetamide;2-methoxy-2-(1-methylbenzotriazol-5-yl)acetic acid has a molecular weight of 485.50 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethoxy-N-methyl-2-(1-methylbenzotriazol-5-yl)acetamide;2-methoxy-2-(1-methylbenzotriazol-5-yl)acetic acid is sourced from PubChem (CID 158223735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).