methyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate

C18H17N3O2 — CID 6401686

IUPACmethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate
SMILESCOC(=O)Cc1nnc(Nc2cccc(C)c2)c2ccccc12
InChIInChI=1S/C18H17N3O2/c1-12-6-5-7-13(10-12)19-18-15-9-4-3-8-14(15)16(20-21-18)11-17(22)23-2/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyQLKSKPAGNVCJRL-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.40
Rot. Bonds4

About methyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate

methyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate (PubChem CID 6401686) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate
PubChem CID6401686
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Namemethyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate
SMILESCOC(=O)Cc1nnc(Nc2cccc(C)c2)c2ccccc12
InChIInChI=1S/C18H17N3O2/c1-12-6-5-7-13(10-12)19-18-15-9-4-3-8-14(15)16(20-21-18)11-17(22)23-2/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyQLKSKPAGNVCJRL-UHFFFAOYSA-N
XLogP3.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate (CID 6401686) is methyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate is COC(=O)Cc1nnc(Nc2cccc(C)c2)c2ccccc12.
What is the InChIKey of methyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate?
The InChIKey is QLKSKPAGNVCJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-12-6-5-7-13(10-12)19-18-15-9-4-3-8-14(15)16(20-21-18)11-17(22)23-2/h3-10H,11H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate?
methyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate has a molecular weight of 307.35 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-methylanilino)phthalazin-1-yl]acetate is sourced from PubChem (CID 6401686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).