2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide

C22H31N3O3 — CID 86913191

IUPAC2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCN(Cc2cc(=O)oc3cc(C)c(C)cc23)CC1
InChIInChI=1S/C22H31N3O3/c1-5-25(6-2)21(26)15-24-9-7-23(8-10-24)14-18-13-22(27)28-20-12-17(4)16(3)11-19(18)20/h11-13H,5-10,14-15H2,1-4H3
InChIKeyOIMJTNMEGCNGGF-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.40
Rot. Bonds6

About 2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide

2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide (PubChem CID 86913191) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
PubChem CID86913191
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCN(Cc2cc(=O)oc3cc(C)c(C)cc23)CC1
InChIInChI=1S/C22H31N3O3/c1-5-25(6-2)21(26)15-24-9-7-23(8-10-24)14-18-13-22(27)28-20-12-17(4)16(3)11-19(18)20/h11-13H,5-10,14-15H2,1-4H3
InChIKeyOIMJTNMEGCNGGF-UHFFFAOYSA-N
XLogP2.40
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 36900963
4-[(4-benzoylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 9223197
6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one
CID 35209077
N-methyl-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 46367791
6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2486944
N-methyl-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 17251263
4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 32578944
6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one
CID 18136600
6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71881985
4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 3922922
2-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 112803331

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide (CID 86913191) is 2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1CCN(Cc2cc(=O)oc3cc(C)c(C)cc23)CC1.
What is the InChIKey of 2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide?
The InChIKey is OIMJTNMEGCNGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-5-25(6-2)21(26)15-24-9-7-23(8-10-24)14-18-13-22(27)28-20-12-17(4)16(3)11-19(18)20/h11-13H,5-10,14-15H2,1-4H3.
What are the key properties of 2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide?
2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide has a molecular weight of 385.51 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 86913191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).