3-amino-4-[3-(4-methylpiperazin-1-yl)propylamino]chromen-2-one

C17H24N4O2 — CID 2836885

IUPAC3-amino-4-[3-(4-methylpiperazin-1-yl)propylamino]chromen-2-one
SMILESCN1CCN(CCCNc2c(N)c(=O)oc3ccccc23)CC1
InChIInChI=1S/C17H24N4O2/c1-20-9-11-21(12-10-20)8-4-7-19-16-13-5-2-3-6-14(13)23-17(22)15(16)18/h2-3,5-6,19H,4,7-12,18H2,1H3
InChIKeyFHIANDZMNLEBBO-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.42
Rot. Bonds5

About 3-amino-4-[3-(4-methylpiperazin-1-yl)propylamino]chromen-2-one

3-amino-4-[3-(4-methylpiperazin-1-yl)propylamino]chromen-2-one (PubChem CID 2836885) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-amino-4-[3-(4-methylpiperazin-1-yl)propylamino]chromen-2-one.

Molecular Properties

Compound Name3-amino-4-[3-(4-methylpiperazin-1-yl)propylamino]chromen-2-one
PubChem CID2836885
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name3-amino-4-[3-(4-methylpiperazin-1-yl)propylamino]chromen-2-one
SMILESCN1CCN(CCCNc2c(N)c(=O)oc3ccccc23)CC1
InChIInChI=1S/C17H24N4O2/c1-20-9-11-21(12-10-20)8-4-7-19-16-13-5-2-3-6-14(13)23-17(22)15(16)18/h2-3,5-6,19H,4,7-12,18H2,1H3
InChIKeyFHIANDZMNLEBBO-UHFFFAOYSA-N
XLogP1.42
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(4-methylpiperazin-1-yl)propylamino]chromen-2-one?
The IUPAC name of 3-amino-4-[3-(4-methylpiperazin-1-yl)propylamino]chromen-2-one (CID 2836885) is 3-amino-4-[3-(4-methylpiperazin-1-yl)propylamino]chromen-2-one.
What is the SMILES notation for 3-amino-4-[3-(4-methylpiperazin-1-yl)propylamino]chromen-2-one?
The canonical SMILES for 3-amino-4-[3-(4-methylpiperazin-1-yl)propylamino]chromen-2-one is CN1CCN(CCCNc2c(N)c(=O)oc3ccccc23)CC1.
What is the InChIKey of 3-amino-4-[3-(4-methylpiperazin-1-yl)propylamino]chromen-2-one?
The InChIKey is FHIANDZMNLEBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-20-9-11-21(12-10-20)8-4-7-19-16-13-5-2-3-6-14(13)23-17(22)15(16)18/h2-3,5-6,19H,4,7-12,18H2,1H3.
What are the key properties of 3-amino-4-[3-(4-methylpiperazin-1-yl)propylamino]chromen-2-one?
3-amino-4-[3-(4-methylpiperazin-1-yl)propylamino]chromen-2-one has a molecular weight of 316.40 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(4-methylpiperazin-1-yl)propylamino]chromen-2-one is sourced from PubChem (CID 2836885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).