[2-chloro-6-methoxy-4-[[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]phenyl] acetate

C20H28ClN3O3 — CID 47000368

IUPAC[2-chloro-6-methoxy-4-[[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]phenyl] acetate
SMILESCOc1cc(CN(Cc2c(C)nn(C)c2C)C(C)C)cc(Cl)c1OC(C)=O
InChIInChI=1S/C20H28ClN3O3/c1-12(2)24(11-17-13(3)22-23(6)14(17)4)10-16-8-18(21)20(27-15(5)25)19(9-16)26-7/h8-9,12H,10-11H2,1-7H3
InChIKeyDKQAKTVKCVAPSU-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.03
Rot. Bonds7

About [2-chloro-6-methoxy-4-[[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]phenyl] acetate

[2-chloro-6-methoxy-4-[[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]phenyl] acetate (PubChem CID 47000368) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is [2-chloro-6-methoxy-4-[[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-chloro-6-methoxy-4-[[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]phenyl] acetate
PubChem CID47000368
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name[2-chloro-6-methoxy-4-[[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]phenyl] acetate
SMILESCOc1cc(CN(Cc2c(C)nn(C)c2C)C(C)C)cc(Cl)c1OC(C)=O
InChIInChI=1S/C20H28ClN3O3/c1-12(2)24(11-17-13(3)22-23(6)14(17)4)10-16-8-18(21)20(27-15(5)25)19(9-16)26-7/h8-9,12H,10-11H2,1-7H3
InChIKeyDKQAKTVKCVAPSU-UHFFFAOYSA-N
XLogP4.03
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-methoxy-4-[[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]phenyl] acetate?
The IUPAC name of [2-chloro-6-methoxy-4-[[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]phenyl] acetate (CID 47000368) is [2-chloro-6-methoxy-4-[[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]phenyl] acetate.
What is the SMILES notation for [2-chloro-6-methoxy-4-[[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]phenyl] acetate?
The canonical SMILES for [2-chloro-6-methoxy-4-[[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]phenyl] acetate is COc1cc(CN(Cc2c(C)nn(C)c2C)C(C)C)cc(Cl)c1OC(C)=O.
What is the InChIKey of [2-chloro-6-methoxy-4-[[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]phenyl] acetate?
The InChIKey is DKQAKTVKCVAPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-12(2)24(11-17-13(3)22-23(6)14(17)4)10-16-8-18(21)20(27-15(5)25)19(9-16)26-7/h8-9,12H,10-11H2,1-7H3.
What are the key properties of [2-chloro-6-methoxy-4-[[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]phenyl] acetate?
[2-chloro-6-methoxy-4-[[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]phenyl] acetate has a molecular weight of 393.92 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-methoxy-4-[[propan-2-yl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]phenyl] acetate is sourced from PubChem (CID 47000368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).