1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea

C13H22ClN5O4 — CID 3052551

IUPAC1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea
SMILESCCN1CCN(CCCCNC(=O)N(CCCl)N=O)C(=O)C1=O
InChIInChI=1S/C13H22ClN5O4/c1-2-17-9-10-18(12(21)11(17)20)7-4-3-6-15-13(22)19(16-23)8-5-14/h2-10H2,1H3,(H,15,22)
InChIKeyROVTXEQJZDORFA-UHFFFAOYSA-N
MW347.80 g/mol
LogP0.39
Rot. Bonds9

About 1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea

1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea (PubChem CID 3052551) has the molecular formula C13H22ClN5O4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea
PubChem CID3052551
Molecular FormulaC13H22ClN5O4
Molecular Weight347.80 g/mol
Exact Mass347.14
IUPAC Name1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea
SMILESCCN1CCN(CCCCNC(=O)N(CCCl)N=O)C(=O)C1=O
InChIInChI=1S/C13H22ClN5O4/c1-2-17-9-10-18(12(21)11(17)20)7-4-3-6-15-13(22)19(16-23)8-5-14/h2-10H2,1H3,(H,15,22)
InChIKeyROVTXEQJZDORFA-UHFFFAOYSA-N
XLogP0.39
TPSA102.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea
CID 71334036
3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea
CID 3049243
2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid
CID 10423813
[6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid
CID 19391839
2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate
CID 15680047
1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione
CID 105344534
1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea
CID 14374013
1-(3-chloropropyl)-3-ethylimidazolidin-2-one
CID 15078469
1-ethyl-4-(4-oxo-4-phenylbutyl)piperazine-2,3-dione
CID 62017487
N-[2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]ethyl]-2-methylpropanamide
CID 46492120
1,4-diethyl-1,4-diazepane-2,3-dione
CID 12707289
N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide
CID 13361543

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea (CID 3052551) is 1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea is CCN1CCN(CCCCNC(=O)N(CCCl)N=O)C(=O)C1=O.
What is the InChIKey of 1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea?
The InChIKey is ROVTXEQJZDORFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN5O4/c1-2-17-9-10-18(12(21)11(17)20)7-4-3-6-15-13(22)19(16-23)8-5-14/h2-10H2,1H3,(H,15,22).
What are the key properties of 1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea?
1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea has a molecular weight of 347.80 g/mol, XLogP of 0.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea is sourced from PubChem (CID 3052551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).