N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide

C25H31N3O3 — CID 8997853

IUPACN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(C)cc1CN1CCN(CC(=O)N[C@@H](C)c2cc3ccccc3o2)CC1
InChIInChI=1S/C25H31N3O3/c1-18-8-9-22(30-3)21(14-18)16-27-10-12-28(13-11-27)17-25(29)26-19(2)24-15-20-6-4-5-7-23(20)31-24/h4-9,14-15,19H,10-13,16-17H2,1-3H3,(H,26,29)/t19-/m0/s1
InChIKeyWHPHTVBIFIBXCE-IBGZPJMESA-N
MW421.54 g/mol
LogP3.74
Rot. Bonds7

About N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide

N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 8997853) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID8997853
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccc(C)cc1CN1CCN(CC(=O)N[C@@H](C)c2cc3ccccc3o2)CC1
InChIInChI=1S/C25H31N3O3/c1-18-8-9-22(30-3)21(14-18)16-27-10-12-28(13-11-27)17-25(29)26-19(2)24-15-20-6-4-5-7-23(20)31-24/h4-9,14-15,19H,10-13,16-17H2,1-3H3,(H,26,29)/t19-/m0/s1
InChIKeyWHPHTVBIFIBXCE-IBGZPJMESA-N
XLogP3.74
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8597854
N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8997868
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8786735
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8997587
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 51883476
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 8997907
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 9366106
N-(4-acetamidophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8997168
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436470
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 8997331
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8997912
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(2-bromo-4,5-dimethoxyphenyl)acetamide
CID 9368689

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide (CID 8997853) is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide is COc1ccc(C)cc1CN1CCN(CC(=O)N[C@@H](C)c2cc3ccccc3o2)CC1.
What is the InChIKey of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is WHPHTVBIFIBXCE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18-8-9-22(30-3)21(14-18)16-27-10-12-28(13-11-27)17-25(29)26-19(2)24-15-20-6-4-5-7-23(20)31-24/h4-9,14-15,19H,10-13,16-17H2,1-3H3,(H,26,29)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide?
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 421.54 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 8997853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).