N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-N-benzyl-2-(4-methylpiperazin-1-yl)acetamide

C31H38N4O4 — CID 25246385

IUPACN-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-N-benzyl-2-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1ccc(CN(Cc2ccccc2)C(=O)CN2CCN(C)CC2)cc1COc1ccc(NC(C)=O)cc1
InChIInChI=1S/C31H38N4O4/c1-24(36)32-28-10-12-29(13-11-28)39-23-27-19-26(9-14-30(27)38-3)21-35(20-25-7-5-4-6-8-25)31(37)22-34-17-15-33(2)16-18-34/h4-14,19H,15-18,20-23H2,1-3H3,(H,32,36)
InChIKeyJHFPPDBCHVELNR-UHFFFAOYSA-N
MW530.67 g/mol
LogP4.01
Rot. Bonds11

About N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-N-benzyl-2-(4-methylpiperazin-1-yl)acetamide

N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-N-benzyl-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 25246385) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-N-benzyl-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-N-benzyl-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID25246385
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC NameN-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-N-benzyl-2-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1ccc(CN(Cc2ccccc2)C(=O)CN2CCN(C)CC2)cc1COc1ccc(NC(C)=O)cc1
InChIInChI=1S/C31H38N4O4/c1-24(36)32-28-10-12-29(13-11-28)39-23-27-19-26(9-14-30(27)38-3)21-35(20-25-7-5-4-6-8-25)31(37)22-34-17-15-33(2)16-18-34/h4-14,19H,15-18,20-23H2,1-3H3,(H,32,36)
InChIKeyJHFPPDBCHVELNR-UHFFFAOYSA-N
XLogP4.01
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-N-benzyl-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-N-benzyl-2-(4-methylpiperazin-1-yl)acetamide (CID 25246385) is N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-N-benzyl-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-N-benzyl-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-N-benzyl-2-(4-methylpiperazin-1-yl)acetamide is COc1ccc(CN(Cc2ccccc2)C(=O)CN2CCN(C)CC2)cc1COc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-N-benzyl-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is JHFPPDBCHVELNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-24(36)32-28-10-12-29(13-11-28)39-23-27-19-26(9-14-30(27)38-3)21-35(20-25-7-5-4-6-8-25)31(37)22-34-17-15-33(2)16-18-34/h4-14,19H,15-18,20-23H2,1-3H3,(H,32,36).
What are the key properties of N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-N-benzyl-2-(4-methylpiperazin-1-yl)acetamide?
N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-N-benzyl-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 530.67 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-N-benzyl-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 25246385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).