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

C26H31N3O3 — CID 17251293

IUPACN-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
SMILESCCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)c2c1
InChIInChI=1S/C26H31N3O3/c1-4-20-8-9-23-22(14-20)21(15-25(31)32-23)16-28-10-12-29(13-11-28)17-24(30)27-26-18(2)6-5-7-19(26)3/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H,27,30)
InChIKeySENHPPWKYPUGPX-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.73
Rot. Bonds6

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

N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 17251293) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
PubChem CID17251293
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
SMILESCCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)c2c1
InChIInChI=1S/C26H31N3O3/c1-4-20-8-9-23-22(14-20)21(15-25(31)32-23)16-28-10-12-29(13-11-28)17-24(30)27-26-18(2)6-5-7-19(26)3/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H,27,30)
InChIKeySENHPPWKYPUGPX-UHFFFAOYSA-N
XLogP3.73
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.73
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

2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46367769
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
N-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17251023
4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one
CID 3448856
6-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 665648
6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 92878461
4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one
CID 46367757
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
3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid
CID 122028519
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9126769
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 22194497

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide (CID 17251293) is N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide is CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)c2c1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is SENHPPWKYPUGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-4-20-8-9-23-22(14-20)21(15-25(31)32-23)16-28-10-12-29(13-11-28)17-24(30)27-26-18(2)6-5-7-19(26)3/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H,27,30).
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 433.55 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 17251293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).