4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide

C12H19N3O3 — CID 91306722

IUPAC4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide
SMILESO=C(CCCC1NC1=O)NCCCCC1NC1=O
InChIInChI=1S/C12H19N3O3/c16-10(6-3-5-9-12(18)15-9)13-7-2-1-4-8-11(17)14-8/h8-9H,1-7H2,(H,13,16)(H,14,17)(H,15,18)
InChIKeyKDFYBIIGBVNFBI-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.56
Rot. Bonds9

About 4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide

4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide (PubChem CID 91306722) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide.

Molecular Properties

Compound Name4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide
PubChem CID91306722
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide
SMILESO=C(CCCC1NC1=O)NCCCCC1NC1=O
InChIInChI=1S/C12H19N3O3/c16-10(6-3-5-9-12(18)15-9)13-7-2-1-4-8-11(17)14-8/h8-9H,1-7H2,(H,13,16)(H,14,17)(H,15,18)
InChIKeyKDFYBIIGBVNFBI-UHFFFAOYSA-N
XLogP-0.56
TPSA107.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide
CID 121016149
disodium;4-[4-[5-[4-[[(E)-3-carboxylatoprop-2-enoyl]amino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoate
CID 67252333
[6-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-(6-azanidylhexanoylamino)butyl]-14-[4-[6-(2-azaniumylethylamino)hexanoylamino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-6-oxohexyl]azanide;methanidylazanium;hexakis(yttrium)
CID 59409069
(E)-4-[4-[5-[(E)-6,9-dioxodec-7-enyl]-3,6-dioxopiperazin-2-yl]butylamino]-4-oxobut-2-enoic acid
CID 160746646
4-[(2S,5R,8S,11R,14S,17R)-8,14-bis(4-azaniumylbutyl)-5-[4-(butanoylamino)butyl]-11,17-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylazanium;N-[4-[(2R,5S,8R,11S,14R,17S)-8,14-dimethyl-3,6,9,12,15,18-hexaoxo-5,11,17-tripentyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butyl]-3-sulfanylpropanamide;methane
CID 162040814
(E)-5-hydroxy-N-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide
CID 38354665
6-amino-N-[4-[6,10-bis[4-(6-aminohexanoylamino)butyl]-4,8,12-trioxo-1,5,9-triazacyclododec-2-yl]butyl]hexanamide
CID 59409059
azanide;dichloroplatinum(2+);bis(4-[4-(2,5-dioxo-1,3-oxazolidin-4-yl)butylamino]-4-oxobutanoic acid)
CID 176586905
benzyl N-[5-[(2S)-3-oxoaziridin-2-yl]pentyl]carbamate
CID 122390563
N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(2S,5S)-5-[4-[4-(diaminomethylideneamino)butanoylamino]butyl]-3,6-dioxopiperazin-2-yl]butylamino]-1-oxopentan-2-yl]benzamide
CID 11354224
3-[5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide
CID 73293311
2-[(5R)-5-(3-aminopropyl)-3,6-dioxopiperazin-2-yl]-N-(4-methylpentyl)acetamide
CID 177167010

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide?
The IUPAC name of 4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide (CID 91306722) is 4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide.
What is the SMILES notation for 4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide?
The canonical SMILES for 4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide is O=C(CCCC1NC1=O)NCCCCC1NC1=O.
What is the InChIKey of 4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide?
The InChIKey is KDFYBIIGBVNFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c16-10(6-3-5-9-12(18)15-9)13-7-2-1-4-8-11(17)14-8/h8-9H,1-7H2,(H,13,16)(H,14,17)(H,15,18).
What are the key properties of 4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide?
4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide has a molecular weight of 253.30 g/mol, XLogP of -0.56, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide is sourced from PubChem (CID 91306722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).