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

C21H29N5O6 — CID 30468523

IUPACN-(2,5-dimethoxyphenyl)-2-[(2R)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C=O)CC2)c1
InChIInChI=1S/C21H29N5O6/c1-31-15-3-4-18(32-2)16(11-15)23-19(28)12-17-21(30)22-5-6-26(17)20(29)13-24-7-9-25(14-27)10-8-24/h3-4,11,14,17H,5-10,12-13H2,1-2H3,(H,22,30)(H,23,28)/t17-/m1/s1
InChIKeyKCWZYTPEGCCNGX-QGZVFWFLSA-N
MW447.49 g/mol
LogP-0.87
Rot. Bonds8

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

N-(2,5-dimethoxyphenyl)-2-[(2R)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide (PubChem CID 30468523) has the molecular formula C21H29N5O6 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[(2R)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[(2R)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
PubChem CID30468523
Molecular FormulaC21H29N5O6
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[(2R)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C=O)CC2)c1
InChIInChI=1S/C21H29N5O6/c1-31-15-3-4-18(32-2)16(11-15)23-19(28)12-17-21(30)22-5-6-26(17)20(29)13-24-7-9-25(14-27)10-8-24/h3-4,11,14,17H,5-10,12-13H2,1-2H3,(H,22,30)(H,23,28)/t17-/m1/s1
InChIKeyKCWZYTPEGCCNGX-QGZVFWFLSA-N
XLogP-0.87
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 30468436
ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 30468443
2-[(2S)-1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 94854661
N-(2,5-dimethoxyphenyl)-2-[3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 43832281
N-(2-methoxyphenyl)-2-[(2R)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 30468207
N-(2-methoxyphenyl)-2-[(2S)-3-oxo-1-[2-(4-phenylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 30468187
2-[1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 43832448
2-[(2S)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 30468309
N-(4-chlorophenyl)-2-[(2S)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 29111514
N-(2-chlorophenyl)-2-[1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 43854527
N-(2,4-dimethylphenyl)-2-[1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 43832355
N-(2,4-dimethylphenyl)-2-[(2R)-1-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 30468063

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[(2R)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[(2R)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide (CID 30468523) is N-(2,5-dimethoxyphenyl)-2-[(2R)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[(2R)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[(2R)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide is COc1ccc(OC)c(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C=O)CC2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[(2R)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide?
The InChIKey is KCWZYTPEGCCNGX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N5O6/c1-31-15-3-4-18(32-2)16(11-15)23-19(28)12-17-21(30)22-5-6-26(17)20(29)13-24-7-9-25(14-27)10-8-24/h3-4,11,14,17H,5-10,12-13H2,1-2H3,(H,22,30)(H,23,28)/t17-/m1/s1.
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[(2R)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[(2R)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide has a molecular weight of 447.49 g/mol, XLogP of -0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[(2R)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 30468523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).