N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)acetamide

C30H36N4O3 — CID 10625208

IUPACN-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1ccccc1CN(CC(NC(=O)CN1CCN(c2ccccc2)CC1)c1ccccc1)C(C)=O
InChIInChI=1S/C30H36N4O3/c1-24(35)34(21-26-13-9-10-16-29(26)37-2)22-28(25-11-5-3-6-12-25)31-30(36)23-32-17-19-33(20-18-32)27-14-7-4-8-15-27/h3-16,28H,17-23H2,1-2H3,(H,31,36)
InChIKeyZARWJSGCHUURQL-UHFFFAOYSA-N
MW500.64 g/mol
LogP3.72
Rot. Bonds10

About N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)acetamide

N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)acetamide (PubChem CID 10625208) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)acetamide
PubChem CID10625208
Molecular FormulaC30H36N4O3
Molecular Weight500.64 g/mol
Exact Mass500.28
IUPAC NameN-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1ccccc1CN(CC(NC(=O)CN1CCN(c2ccccc2)CC1)c1ccccc1)C(C)=O
InChIInChI=1S/C30H36N4O3/c1-24(35)34(21-26-13-9-10-16-29(26)37-2)22-28(25-11-5-3-6-12-25)31-30(36)23-32-17-19-33(20-18-32)27-14-7-4-8-15-27/h3-16,28H,17-23H2,1-2H3,(H,31,36)
InChIKeyZARWJSGCHUURQL-UHFFFAOYSA-N
XLogP3.72
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)acetamide?
The IUPAC name of N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)acetamide (CID 10625208) is N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)acetamide is COc1ccccc1CN(CC(NC(=O)CN1CCN(c2ccccc2)CC1)c1ccccc1)C(C)=O.
What is the InChIKey of N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)acetamide?
The InChIKey is ZARWJSGCHUURQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-24(35)34(21-26-13-9-10-16-29(26)37-2)22-28(25-11-5-3-6-12-25)31-30(36)23-32-17-19-33(20-18-32)27-14-7-4-8-15-27/h3-16,28H,17-23H2,1-2H3,(H,31,36).
What are the key properties of N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)acetamide?
N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)acetamide has a molecular weight of 500.64 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)acetamide is sourced from PubChem (CID 10625208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).