N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-(3,4-dichlorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide

C30H34Cl2N4O3 — CID 10793140

IUPACN-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-(3,4-dichlorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1ccccc1CN(CC(NC(=O)CN1CCN(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(C)=O
InChIInChI=1S/C30H34Cl2N4O3/c1-22(37)36(19-24-8-6-7-11-29(24)39-2)20-28(23-12-13-26(31)27(32)18-23)33-30(38)21-34-14-16-35(17-15-34)25-9-4-3-5-10-25/h3-13,18,28H,14-17,19-21H2,1-2H3,(H,33,38)
InChIKeyPDJRNVXFLCXTET-UHFFFAOYSA-N
MW569.53 g/mol
LogP5.03
Rot. Bonds10

About N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-(3,4-dichlorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide

N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-(3,4-dichlorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide (PubChem CID 10793140) has the molecular formula C30H34Cl2N4O3 and a molecular weight of 569.53 g/mol. Its IUPAC name is N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-(3,4-dichlorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-(3,4-dichlorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
PubChem CID10793140
Molecular FormulaC30H34Cl2N4O3
Molecular Weight569.53 g/mol
Exact Mass568.20
IUPAC NameN-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-(3,4-dichlorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1ccccc1CN(CC(NC(=O)CN1CCN(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(C)=O
InChIInChI=1S/C30H34Cl2N4O3/c1-22(37)36(19-24-8-6-7-11-29(24)39-2)20-28(23-12-13-26(31)27(32)18-23)33-30(38)21-34-14-16-35(17-15-34)25-9-4-3-5-10-25/h3-13,18,28H,14-17,19-21H2,1-2H3,(H,33,38)
InChIKeyPDJRNVXFLCXTET-UHFFFAOYSA-N
XLogP5.03
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 55.03
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-(3,4-dichlorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide?
The IUPAC name of N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-(3,4-dichlorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide (CID 10793140) is N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-(3,4-dichlorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-(3,4-dichlorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-(3,4-dichlorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide is COc1ccccc1CN(CC(NC(=O)CN1CCN(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(C)=O.
What is the InChIKey of N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-(3,4-dichlorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide?
The InChIKey is PDJRNVXFLCXTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O3/c1-22(37)36(19-24-8-6-7-11-29(24)39-2)20-28(23-12-13-26(31)27(32)18-23)33-30(38)21-34-14-16-35(17-15-34)25-9-4-3-5-10-25/h3-13,18,28H,14-17,19-21H2,1-2H3,(H,33,38).
What are the key properties of N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-(3,4-dichlorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide?
N-[2-[acetyl-[(2-methoxyphenyl)methyl]amino]-1-(3,4-dichlorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide has a molecular weight of 569.53 g/mol, XLogP of 5.03, 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-(3,4-dichlorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide is sourced from PubChem (CID 10793140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).