4-[[2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetyl]amino]benzamide

C15H17ClN4O4 — CID 97182735

IUPAC4-[[2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CCl)cc1
InChIInChI=1S/C15H17ClN4O4/c16-8-13(22)20-6-5-18-15(24)11(20)7-12(21)19-10-3-1-9(2-4-10)14(17)23/h1-4,11H,5-8H2,(H2,17,23)(H,18,24)(H,19,21)/t11-/m1/s1
InChIKeyJYRFGTGCTHYULU-LLVKDONJSA-N
MW352.78 g/mol
LogP-0.32
Rot. Bonds5

About 4-[[2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetyl]amino]benzamide

4-[[2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetyl]amino]benzamide (PubChem CID 97182735) has the molecular formula C15H17ClN4O4 and a molecular weight of 352.78 g/mol. Its IUPAC name is 4-[[2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetyl]amino]benzamide
PubChem CID97182735
Molecular FormulaC15H17ClN4O4
Molecular Weight352.78 g/mol
Exact Mass352.09
IUPAC Name4-[[2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CCl)cc1
InChIInChI=1S/C15H17ClN4O4/c16-8-13(22)20-6-5-18-15(24)11(20)7-12(21)19-10-3-1-9(2-4-10)14(17)23/h1-4,11H,5-8H2,(H2,17,23)(H,18,24)(H,19,21)/t11-/m1/s1
InChIKeyJYRFGTGCTHYULU-LLVKDONJSA-N
XLogP-0.32
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]-N-phenylacetamide
CID 97033684
N-(4-acetamidophenyl)-2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetamide
CID 97033698
N-(4-acetamidophenyl)-2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetamide
CID 71668630
ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate
CID 7126577
ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate
CID 43832296
2-[(2R)-1-(4-chlorobenzoyl)-3-oxopiperazin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 6975965
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
N-(4-fluorophenyl)-2-[(2R)-1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 29044636
N-(4-fluorophenyl)-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 17039233
2-[(2R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(4-fluorophenyl)acetamide
CID 29111560
2-[1-(3,4-dimethylbenzoyl)-3-oxopiperazin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 2813215

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetyl]amino]benzamide (CID 97182735) is 4-[[2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CCl)cc1.
What is the InChIKey of 4-[[2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetyl]amino]benzamide?
The InChIKey is JYRFGTGCTHYULU-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17ClN4O4/c16-8-13(22)20-6-5-18-15(24)11(20)7-12(21)19-10-3-1-9(2-4-10)14(17)23/h1-4,11H,5-8H2,(H2,17,23)(H,18,24)(H,19,21)/t11-/m1/s1.
What are the key properties of 4-[[2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetyl]amino]benzamide?
4-[[2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetyl]amino]benzamide has a molecular weight of 352.78 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2R)-1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetyl]amino]benzamide is sourced from PubChem (CID 97182735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).