3,4-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one

C24H28N2O3 — CID 10340492

IUPAC3,4-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one
SMILESCc1c(C)c2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2oc1=O
InChIInChI=1S/C24H28N2O3/c1-18-19(2)24(27)29-23-17-21(9-10-22(18)23)28-16-6-11-25-12-14-26(15-13-25)20-7-4-3-5-8-20/h3-5,7-10,17H,6,11-16H2,1-2H3
InChIKeyLNAQGJPALKPMLJ-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.00
Rot. Bonds6

About 3,4-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one

3,4-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one (PubChem CID 10340492) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3,4-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one.

Molecular Properties

Compound Name3,4-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one
PubChem CID10340492
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name3,4-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one
SMILESCc1c(C)c2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2oc1=O
InChIInChI=1S/C24H28N2O3/c1-18-19(2)24(27)29-23-17-21(9-10-22(18)23)28-16-6-11-25-12-14-26(15-13-25)20-7-4-3-5-8-20/h3-5,7-10,17H,6,11-16H2,1-2H3
InChIKeyLNAQGJPALKPMLJ-UHFFFAOYSA-N
XLogP4.00
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 208923
Picumast
CID 431850
7-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propoxy]-4-methylchromen-2-one
CID 10250895
4-Methyl-7-[3-(4-phenyl-piperazin-1-yl)-propoxy]-chromen-2-one
CID 10317514
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 56966475
7-[3-(4-Phenyl-piperazin-1-yl)-propoxy]-chromen-2-one
CID 9976024
7-Methoxy-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-2-oxo-2H-chromene-3-carboxamide (9j)
CID 122164697
7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one
CID 155535905
3-(4-phenylpiperazine-1-carbonyl)-2H-chromen-2-one
CID 709819
6-Methyl-4-(4-o-tolylpiperazin-1-yl)coumarin
CID 44561860
3-Methyl-7-[3-(4-phenyl-piperazin-1-yl)-propoxy]-chromen-2-one
CID 10384998

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one?
The IUPAC name of 3,4-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one (CID 10340492) is 3,4-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one.
What is the SMILES notation for 3,4-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one?
The canonical SMILES for 3,4-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one is Cc1c(C)c2ccc(OCCCN3CCN(c4ccccc4)CC3)cc2oc1=O.
What is the InChIKey of 3,4-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one?
The InChIKey is LNAQGJPALKPMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-18-19(2)24(27)29-23-17-21(9-10-22(18)23)28-16-6-11-25-12-14-26(15-13-25)20-7-4-3-5-8-20/h3-5,7-10,17H,6,11-16H2,1-2H3.
What are the key properties of 3,4-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one?
3,4-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one has a molecular weight of 392.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one is sourced from PubChem (CID 10340492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).