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

C33H39N5O5 — CID 94854661

IUPAC2-[(2S)-1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C33H39N5O5/c1-42-26-13-14-29(43-2)27(21-26)35-30(39)22-28-33(41)34-15-16-38(28)31(40)23-36-17-19-37(20-18-36)32(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,21,28,32H,15-20,22-23H2,1-2H3,(H,34,41)(H,35,39)/t28-/m0/s1
InChIKeyXQFXCHROSDKOTB-NDEPHWFRSA-N
MW585.71 g/mol
LogP2.77
Rot. Bonds10

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

2-[(2S)-1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 94854661) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is 2-[(2S)-1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide
PubChem CID94854661
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC Name2-[(2S)-1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C33H39N5O5/c1-42-26-13-14-29(43-2)27(21-26)35-30(39)22-28-33(41)34-15-16-38(28)31(40)23-36-17-19-37(20-18-36)32(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,21,28,32H,15-20,22-23H2,1-2H3,(H,34,41)(H,35,39)/t28-/m0/s1
InChIKeyXQFXCHROSDKOTB-NDEPHWFRSA-N
XLogP2.77
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(2R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 30468436
N-(2,5-dimethoxyphenyl)-2-[(2R)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 30468523
N-(2,5-dimethoxyphenyl)-2-[3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 43832281
ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 30468443
N-(2-methoxyphenyl)-2-[(2R)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 30468207
2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 43854128
N-(2-methoxyphenyl)-2-[(2S)-3-oxo-1-[2-(4-phenylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 30468187
2-[(2S)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 30468309
N-(2,4-dimethylphenyl)-2-[(2R)-1-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 30468063
2-[(2R)-1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(4-phenoxyphenyl)acetamide
CID 94859678
N-(2-chlorophenyl)-2-[1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 43854527

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(2S)-1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide (CID 94854661) is 2-[(2S)-1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2S)-1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(2S)-1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 2-[(2S)-1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide?
The InChIKey is XQFXCHROSDKOTB-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-42-26-13-14-29(43-2)27(21-26)35-30(39)22-28-33(41)34-15-16-38(28)31(40)23-36-17-19-37(20-18-36)32(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,21,28,32H,15-20,22-23H2,1-2H3,(H,34,41)(H,35,39)/t28-/m0/s1.
What are the key properties of 2-[(2S)-1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide?
2-[(2S)-1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 585.71 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 94854661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).