3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one

C19H22N2O5 — CID 171911816

IUPAC3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCN(CCC2OCCO2)CC1
InChIInChI=1S/C19H22N2O5/c22-18(15-13-14-3-1-2-4-16(14)26-19(15)23)21-9-7-20(8-10-21)6-5-17-24-11-12-25-17/h1-4,13,17H,5-12H2
InChIKeyZABYDMPKSLKQSV-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.31
Rot. Bonds4

About 3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one

3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one (PubChem CID 171911816) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one
PubChem CID171911816
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCN(CCC2OCCO2)CC1
InChIInChI=1S/C19H22N2O5/c22-18(15-13-14-3-1-2-4-16(14)26-19(15)23)21-9-7-20(8-10-21)6-5-17-24-11-12-25-17/h1-4,13,17H,5-12H2
InChIKeyZABYDMPKSLKQSV-UHFFFAOYSA-N
XLogP1.31
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-(azepane-1-carbonyl)chromen-2-one
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3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
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3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one
CID 35610527
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 8642896
N-methyl-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 171914495
methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 9109783
3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 86903574
3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 171385899
3-(2-benzylmorpholine-4-carbonyl)chromen-2-one
CID 110740953
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 30463145

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one (CID 171911816) is 3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCN(CCC2OCCO2)CC1.
What is the InChIKey of 3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one?
The InChIKey is ZABYDMPKSLKQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c22-18(15-13-14-3-1-2-4-16(14)26-19(15)23)21-9-7-20(8-10-21)6-5-17-24-11-12-25-17/h1-4,13,17H,5-12H2.
What are the key properties of 3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one?
3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one has a molecular weight of 358.39 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 171911816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).