3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one

C23H25N2O4+ — CID 7223515

IUPAC3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one
SMILESCc1ccc(OCC[NH+]2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1
InChIInChI=1S/C23H24N2O4/c1-17-6-8-19(9-7-17)28-15-14-24-10-12-25(13-11-24)22(26)20-16-18-4-2-3-5-21(18)29-23(20)27/h2-9,16H,10-15H2,1H3/p+1
InChIKeyOYDJFIQHHHNLRN-UHFFFAOYSA-O
MW393.46 g/mol
LogP1.52
Rot. Bonds5

About 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one

3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one (PubChem CID 7223515) has the molecular formula C23H25N2O4+ and a molecular weight of 393.46 g/mol. Its IUPAC name is 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one
PubChem CID7223515
Molecular FormulaC23H25N2O4+
Molecular Weight393.46 g/mol
Exact Mass393.18
IUPAC Name3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one
SMILESCc1ccc(OCC[NH+]2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1
InChIInChI=1S/C23H24N2O4/c1-17-6-8-19(9-7-17)28-15-14-24-10-12-25(13-11-24)22(26)20-16-18-4-2-3-5-21(18)29-23(20)27/h2-9,16H,10-15H2,1H3/p+1
InChIKeyOYDJFIQHHHNLRN-UHFFFAOYSA-O
XLogP1.52
TPSA64.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
CID 39572437
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]chromen-2-one
CID 7346664
methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
N-(2-ethylphenyl)-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9022254
1,6-dimethyl-4-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]oxypyridin-2-one
CID 86265656
3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
CID 110805717
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 9268265
3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one
CID 20896350
7-methyl-4-[[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]methyl]chromen-2-one
CID 23608188
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
CID 19132809

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one (CID 7223515) is 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one is Cc1ccc(OCC[NH+]2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1.
What is the InChIKey of 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one?
The InChIKey is OYDJFIQHHHNLRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N2O4/c1-17-6-8-19(9-7-17)28-15-14-24-10-12-25(13-11-24)22(26)20-16-18-4-2-3-5-21(18)29-23(20)27/h2-9,16H,10-15H2,1H3/p+1.
What are the key properties of 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one?
3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one has a molecular weight of 393.46 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium-1-carbonyl]chromen-2-one is sourced from PubChem (CID 7223515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).