2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3,5-dichlorophenyl)acetamide

C31H33Cl2N5O3 — CID 43854128

IUPAC2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3,5-dichlorophenyl)acetamide
SMILESO=C(CC1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H33Cl2N5O3/c32-24-17-25(33)19-26(18-24)35-28(39)20-27-31(41)34-11-12-38(27)29(40)21-36-13-15-37(16-14-36)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,17-19,27,30H,11-16,20-21H2,(H,34,41)(H,35,39)
InChIKeyBTJYNUQSLOUSAZ-UHFFFAOYSA-N
MW594.54 g/mol
LogP4.06
Rot. Bonds8

About 2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3,5-dichlorophenyl)acetamide

2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 43854128) has the molecular formula C31H33Cl2N5O3 and a molecular weight of 594.54 g/mol. Its IUPAC name is 2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3,5-dichlorophenyl)acetamide
PubChem CID43854128
Molecular FormulaC31H33Cl2N5O3
Molecular Weight594.54 g/mol
Exact Mass593.20
IUPAC Name2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3,5-dichlorophenyl)acetamide
SMILESO=C(CC1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C31H33Cl2N5O3/c32-24-17-25(33)19-26(18-24)35-28(39)20-27-31(41)34-11-12-38(27)29(40)21-36-13-15-37(16-14-36)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,17-19,27,30H,11-16,20-21H2,(H,34,41)(H,35,39)
InChIKeyBTJYNUQSLOUSAZ-UHFFFAOYSA-N
XLogP4.06
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.54
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 43832448
2-[(2S)-1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 94854661
N-(4-chlorophenyl)-2-[(2S)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 29111514
2-[(2R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-phenylacetamide
CID 51625364
2-[(2R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3-methylphenyl)acetamide
CID 28628875
2-[(2S)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3-methylphenyl)acetamide
CID 28628872
N-(3-chlorophenyl)-2-[1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 17036645
2-[1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
CID 16653918
N-(4-chlorophenyl)-2-[1-[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 16653801
N-(2-chlorophenyl)-2-[(2S)-1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 29045076
N-(4-chlorophenyl)-2-[(2R)-3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 29111510
N-(4-bromophenyl)-2-[3-oxo-1-[2-(4-phenylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 16653835

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3,5-dichlorophenyl)acetamide (CID 43854128) is 2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3,5-dichlorophenyl)acetamide is O=C(CC1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3,5-dichlorophenyl)acetamide?
The InChIKey is BTJYNUQSLOUSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N5O3/c32-24-17-25(33)19-26(18-24)35-28(39)20-27-31(41)34-11-12-38(27)29(40)21-36-13-15-37(16-14-36)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,17-19,27,30H,11-16,20-21H2,(H,34,41)(H,35,39).
What are the key properties of 2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3,5-dichlorophenyl)acetamide?
2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 594.54 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 43854128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).