2-[4-(2-aminoethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-oxoacetamide

C11H21ClN4O2 — CID 108513648

IUPAC2-[4-(2-aminoethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-oxoacetamide
SMILESNCCN1CCN(C(=O)C(=O)NCCCCl)CC1
InChIInChI=1S/C11H21ClN4O2/c12-2-1-4-14-10(17)11(18)16-8-6-15(5-3-13)7-9-16/h1-9,13H2,(H,14,17)
InChIKeyCOQLNQCKFPZSNO-UHFFFAOYSA-N
MW276.77 g/mol
LogP-1.17
Rot. Bonds5

About 2-[4-(2-aminoethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-oxoacetamide

2-[4-(2-aminoethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-oxoacetamide (PubChem CID 108513648) has the molecular formula C11H21ClN4O2 and a molecular weight of 276.77 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-oxoacetamide
PubChem CID108513648
Molecular FormulaC11H21ClN4O2
Molecular Weight276.77 g/mol
Exact Mass276.14
IUPAC Name2-[4-(2-aminoethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-oxoacetamide
SMILESNCCN1CCN(C(=O)C(=O)NCCCCl)CC1
InChIInChI=1S/C11H21ClN4O2/c12-2-1-4-14-10(17)11(18)16-8-6-15(5-3-13)7-9-16/h1-9,13H2,(H,14,17)
InChIKeyCOQLNQCKFPZSNO-UHFFFAOYSA-N
XLogP-1.17
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(3-chloropropyl)oxamide
CID 1581494
2-(4-(2-Chloroacetyl)piperazin-1-yl)-N-isopropylacetamide
CID 2560294
1,5,8,12-Tetrazabicyclo[10.2.2]hexadecane-13,14-dione
CID 11086312
2-chloro-N-[3-[4-[3-[(2-chloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide
CID 262181
1-(3-Chloropropanoyl)piperazine
CID 12222718
N-[3-(4-acetylpiperazin-1-yl)propyl]-2-chloroacetamide
CID 20487289
3-Chloro-1-piperazin-1-ylpropane-1,2-dione
CID 20547455
1-(3-Chloropropyl)piperazine-2,6-dione
CID 21245750
1-(3-Chloro-2,2-dimethylpropanoyl)piperazine
CID 51000025
1,4-Bis(3-chloropropyl)piperazine-2,5-dione
CID 68681660
1-(2-Chloroethyl)piperazine-2,5-dione
CID 69113164
N'-(3-chloropropyl)oxamide
CID 108496311

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-oxoacetamide?
The IUPAC name of 2-[4-(2-aminoethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-oxoacetamide (CID 108513648) is 2-[4-(2-aminoethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-oxoacetamide.
What is the SMILES notation for 2-[4-(2-aminoethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-oxoacetamide?
The canonical SMILES for 2-[4-(2-aminoethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-oxoacetamide is NCCN1CCN(C(=O)C(=O)NCCCCl)CC1.
What is the InChIKey of 2-[4-(2-aminoethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-oxoacetamide?
The InChIKey is COQLNQCKFPZSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClN4O2/c12-2-1-4-14-10(17)11(18)16-8-6-15(5-3-13)7-9-16/h1-9,13H2,(H,14,17).
What are the key properties of 2-[4-(2-aminoethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-oxoacetamide?
2-[4-(2-aminoethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-oxoacetamide has a molecular weight of 276.77 g/mol, XLogP of -1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)piperazin-1-yl]-N-(3-chloropropyl)-2-oxoacetamide is sourced from PubChem (CID 108513648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).