3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one

C24H26N2O3 — CID 9109783

IUPAC3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
SMILESCC(C)c1ccc(CN2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1
InChIInChI=1S/C24H26N2O3/c1-17(2)19-9-7-18(8-10-19)16-25-11-13-26(14-12-25)23(27)21-15-20-5-3-4-6-22(20)29-24(21)28/h3-10,15,17H,11-14,16H2,1-2H3
InChIKeyRJJGTHXFVMZYJQ-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.87
Rot. Bonds4

About 3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one

3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one (PubChem CID 9109783) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
PubChem CID9109783
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
SMILESCC(C)c1ccc(CN2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1
InChIInChI=1S/C24H26N2O3/c1-17(2)19-9-7-18(8-10-19)16-25-11-13-26(14-12-25)23(27)21-15-20-5-3-4-6-22(20)29-24(21)28/h3-10,15,17H,11-14,16H2,1-2H3
InChIKeyRJJGTHXFVMZYJQ-UHFFFAOYSA-N
XLogP3.87
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 8642896
3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 86903574
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 171385899
N-methyl-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 171914495
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one
CID 35610527
(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
CID 8708014
3-(4-propanoyl-1,4-diazepane-1-carbonyl)chromen-2-one
CID 110805717
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 30463145
3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one
CID 17088131

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one (CID 9109783) is 3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one is CC(C)c1ccc(CN2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)cc1.
What is the InChIKey of 3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one?
The InChIKey is RJJGTHXFVMZYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-17(2)19-9-7-18(8-10-19)16-25-11-13-26(14-12-25)23(27)21-15-20-5-3-4-6-22(20)29-24(21)28/h3-10,15,17H,11-14,16H2,1-2H3.
What are the key properties of 3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one?
3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one has a molecular weight of 390.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 9109783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).