N'-acetyl-N'-(2-aminoethyl)-N-(3-chloropropyl)oxamide

C9H16ClN3O3 — CID 108513777

IUPACN'-acetyl-N'-(2-aminoethyl)-N-(3-chloropropyl)oxamide
SMILESCC(=O)N(CCN)C(=O)C(=O)NCCCCl
InChIInChI=1S/C9H16ClN3O3/c1-7(14)13(6-4-11)9(16)8(15)12-5-2-3-10/h2-6,11H2,1H3,(H,12,15)
InChIKeySNDVTLWRNJNOQT-UHFFFAOYSA-N
MW249.70 g/mol
LogP-0.93
Rot. Bonds5

About N'-acetyl-N'-(2-aminoethyl)-N-(3-chloropropyl)oxamide

N'-acetyl-N'-(2-aminoethyl)-N-(3-chloropropyl)oxamide (PubChem CID 108513777) has the molecular formula C9H16ClN3O3 and a molecular weight of 249.70 g/mol. Its IUPAC name is N'-acetyl-N'-(2-aminoethyl)-N-(3-chloropropyl)oxamide.

Molecular Properties

Compound NameN'-acetyl-N'-(2-aminoethyl)-N-(3-chloropropyl)oxamide
PubChem CID108513777
Molecular FormulaC9H16ClN3O3
Molecular Weight249.70 g/mol
Exact Mass249.09
IUPAC NameN'-acetyl-N'-(2-aminoethyl)-N-(3-chloropropyl)oxamide
SMILESCC(=O)N(CCN)C(=O)C(=O)NCCCCl
InChIInChI=1S/C9H16ClN3O3/c1-7(14)13(6-4-11)9(16)8(15)12-5-2-3-10/h2-6,11H2,1H3,(H,12,15)
InChIKeySNDVTLWRNJNOQT-UHFFFAOYSA-N
XLogP-0.93
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 5-0.93
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-(3-chloropropyl)-N'-(2-hydroxyethyl)-N'-methyloxamide
CID 108513721
N'-(3-chloropropyl)-N-pentyloxamide
CID 108513677
N-(3-chloropropyl)-N'-(2-hydroxyethyl)oxamide
CID 108513733
3-chloropropylurea
CID 6421120
N'-acetyl-N'-(2-aminoethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108515874
methyl 4-[[2-[acetyl(2-aminoethyl)amino]-2-oxoacetyl]amino]benzoate
CID 108528160
N'-(2-chloroethyl)-N-[3-(dimethylamino)propyl]oxamide
CID 108513916
N'-acetyl-N'-(2-aminoethyl)-N-(2-propan-2-ylphenyl)oxamide
CID 108500601
N-(3-aminopropyl)-2-methylprop-2-enamide
CID 158225145
N'-acetyl-N'-(2-aminoethyl)-N-(4-bromo-2-methylphenyl)oxamide
CID 108531302
N'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide
CID 108513563
N-(2-aminoethyl)-N'-(5-hydroxypentyl)-N'-methyloxamide
CID 107197511

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-N'-(2-aminoethyl)-N-(3-chloropropyl)oxamide?
The IUPAC name of N'-acetyl-N'-(2-aminoethyl)-N-(3-chloropropyl)oxamide (CID 108513777) is N'-acetyl-N'-(2-aminoethyl)-N-(3-chloropropyl)oxamide.
What is the SMILES notation for N'-acetyl-N'-(2-aminoethyl)-N-(3-chloropropyl)oxamide?
The canonical SMILES for N'-acetyl-N'-(2-aminoethyl)-N-(3-chloropropyl)oxamide is CC(=O)N(CCN)C(=O)C(=O)NCCCCl.
What is the InChIKey of N'-acetyl-N'-(2-aminoethyl)-N-(3-chloropropyl)oxamide?
The InChIKey is SNDVTLWRNJNOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O3/c1-7(14)13(6-4-11)9(16)8(15)12-5-2-3-10/h2-6,11H2,1H3,(H,12,15).
What are the key properties of N'-acetyl-N'-(2-aminoethyl)-N-(3-chloropropyl)oxamide?
N'-acetyl-N'-(2-aminoethyl)-N-(3-chloropropyl)oxamide has a molecular weight of 249.70 g/mol, XLogP of -0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-N'-(2-aminoethyl)-N-(3-chloropropyl)oxamide is sourced from PubChem (CID 108513777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).