2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide

C26H31N3O3 — CID 46367769

IUPAC2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCCc1ccc2oc(=O)cc(CN3CCN(CC(=O)NCc4ccc(C)cc4)CC3)c2c1
InChIInChI=1S/C26H31N3O3/c1-3-20-8-9-24-23(14-20)22(15-26(31)32-24)17-28-10-12-29(13-11-28)18-25(30)27-16-21-6-4-19(2)5-7-21/h4-9,14-15H,3,10-13,16-18H2,1-2H3,(H,27,30)
InChIKeyZYYIWZAZJYWXRC-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.10
Rot. Bonds7

About 2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 46367769) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID46367769
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCCc1ccc2oc(=O)cc(CN3CCN(CC(=O)NCc4ccc(C)cc4)CC3)c2c1
InChIInChI=1S/C26H31N3O3/c1-3-20-8-9-24-23(14-20)22(15-26(31)32-24)17-28-10-12-29(13-11-28)18-25(30)27-16-21-6-4-19(2)5-7-21/h4-9,14-15H,3,10-13,16-18H2,1-2H3,(H,27,30)
InChIKeyZYYIWZAZJYWXRC-UHFFFAOYSA-N
XLogP3.10
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17251293
N-(4-acetylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17250994
2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17251306
6-ethyl-4-[[4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 17251281
N-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17251023
6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 92878461
6-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 665648
4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one
CID 3448856
4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride
CID 172897450
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 108997193
4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one
CID 46367757
N-cyclopentyl-2-[4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17251268

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 46367769) is 2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide is CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)NCc4ccc(C)cc4)CC3)c2c1.
What is the InChIKey of 2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is ZYYIWZAZJYWXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-3-20-8-9-24-23(14-20)22(15-26(31)32-24)17-28-10-12-29(13-11-28)18-25(30)27-16-21-6-4-19(2)5-7-21/h4-9,14-15H,3,10-13,16-18H2,1-2H3,(H,27,30).
What are the key properties of 2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 433.55 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 46367769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).