(4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate

C17H20N2O4 — CID 166610984

IUPAC(4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate
SMILESCc1cc(=O)oc2cc(OC(=O)CN3CCN(C)CC3)ccc12
InChIInChI=1S/C17H20N2O4/c1-12-9-16(20)23-15-10-13(3-4-14(12)15)22-17(21)11-19-7-5-18(2)6-8-19/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyNVZUIJKTPCZXJD-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.25
Rot. Bonds3

About (4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate

(4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate (PubChem CID 166610984) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate
PubChem CID166610984
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate
SMILESCc1cc(=O)oc2cc(OC(=O)CN3CCN(C)CC3)ccc12
InChIInChI=1S/C17H20N2O4/c1-12-9-16(20)23-15-10-13(3-4-14(12)15)22-17(21)11-19-7-5-18(2)6-8-19/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyNVZUIJKTPCZXJD-UHFFFAOYSA-N
XLogP1.25
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 9097907
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595
(4-methyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 22830923
(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(4-methyl-2-oxochromen-7-yl) 2-cyclopent-2-en-1-ylacetate
CID 16561735
(4-methyl-2-oxochromen-7-yl) 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
CID 57410722
(4-methyl-2-oxochromen-7-yl) 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 26192868
(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
CID 836179
(4-methyl-2-oxochromen-7-yl) 2-(2-methoxyphenyl)acetate
CID 9097847

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate (CID 166610984) is (4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate is Cc1cc(=O)oc2cc(OC(=O)CN3CCN(C)CC3)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate?
The InChIKey is NVZUIJKTPCZXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-12-9-16(20)23-15-10-13(3-4-14(12)15)22-17(21)11-19-7-5-18(2)6-8-19/h3-4,9-10H,5-8,11H2,1-2H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate?
(4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate has a molecular weight of 316.36 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate is sourced from PubChem (CID 166610984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).