N-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide

C25H29N3O3 — CID 17251023

IUPACN-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
SMILESCCc1cccc(NC(=O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)c1
InChIInChI=1S/C25H29N3O3/c1-3-19-5-4-6-21(14-19)26-24(29)17-28-11-9-27(10-12-28)16-20-15-25(30)31-23-13-18(2)7-8-22(20)23/h4-8,13-15H,3,9-12,16-17H2,1-2H3,(H,26,29)
InChIKeyDEHPAWVCOGNZAX-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.42
Rot. Bonds6

About N-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide

N-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide (PubChem CID 17251023) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
PubChem CID17251023
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
SMILESCCc1cccc(NC(=O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)c1
InChIInChI=1S/C25H29N3O3/c1-3-19-5-4-6-21(14-19)26-24(29)17-28-11-9-27(10-12-28)16-20-15-25(30)31-23-13-18(2)7-8-22(20)23/h4-8,13-15H,3,9-12,16-17H2,1-2H3,(H,26,29)
InChIKeyDEHPAWVCOGNZAX-UHFFFAOYSA-N
XLogP3.42
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.42
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
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
N-methyl-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 17251263
7-methyl-4-[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
CID 34725525
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-ethylphenyl)acetamide
CID 7699638
N-methyl-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 46367791
N-(3-ethylphenyl)-2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 36854994
N-(3-ethylphenyl)-2-[4-(methylamino)piperidin-1-yl]acetamide
CID 119923733
2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17251306
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-ethylphenyl)acetamide
CID 8721089
4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one
CID 55351314

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide (CID 17251023) is N-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide is CCc1cccc(NC(=O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)c1.
What is the InChIKey of N-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide?
The InChIKey is DEHPAWVCOGNZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-19-5-4-6-21(14-19)26-24(29)17-28-11-9-27(10-12-28)16-20-15-25(30)31-23-13-18(2)7-8-22(20)23/h4-8,13-15H,3,9-12,16-17H2,1-2H3,(H,26,29).
What are the key properties of N-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide?
N-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 17251023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).