[4-(aziridin-1-yl)-2-[2-[2-(aziridin-1-yl)ethoxy]ethyl]butyl] prop-2-enoate

C15H26N2O3 — CID 123270459

IUPAC[4-(aziridin-1-yl)-2-[2-[2-(aziridin-1-yl)ethoxy]ethyl]butyl] prop-2-enoate
SMILESC=CC(=O)OCC(CCOCCN1CC1)CCN1CC1
InChIInChI=1S/C15H26N2O3/c1-2-15(18)20-13-14(3-5-16-6-7-16)4-11-19-12-10-17-8-9-17/h2,14H,1,3-13H2
InChIKeyNNTRPDHSYYPPOE-UHFFFAOYSA-N
MW282.38 g/mol
LogP0.76
Rot. Bonds12

About [4-(aziridin-1-yl)-2-[2-[2-(aziridin-1-yl)ethoxy]ethyl]butyl] prop-2-enoate

[4-(aziridin-1-yl)-2-[2-[2-(aziridin-1-yl)ethoxy]ethyl]butyl] prop-2-enoate (PubChem CID 123270459) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is [4-(aziridin-1-yl)-2-[2-[2-(aziridin-1-yl)ethoxy]ethyl]butyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(aziridin-1-yl)-2-[2-[2-(aziridin-1-yl)ethoxy]ethyl]butyl] prop-2-enoate
PubChem CID123270459
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name[4-(aziridin-1-yl)-2-[2-[2-(aziridin-1-yl)ethoxy]ethyl]butyl] prop-2-enoate
SMILESC=CC(=O)OCC(CCOCCN1CC1)CCN1CC1
InChIInChI=1S/C15H26N2O3/c1-2-15(18)20-13-14(3-5-16-6-7-16)4-11-19-12-10-17-8-9-17/h2,14H,1,3-13H2
InChIKeyNNTRPDHSYYPPOE-UHFFFAOYSA-N
XLogP0.76
TPSA41.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(4-prop-2-enoylpiperazin-1-yl)ethyl prop-2-enoate
CID 18934215
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl prop-2-enoate
CID 58283249
2-octyldecyl prop-2-enoate
CID 71353023
8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate
CID 102107249
2-butyldodecyl prop-2-enoate
CID 141303705
aziridin-1-ylmethyl prop-2-enoate;prop-2-enoic acid
CID 164900793
2-[3,5-di(propan-2-yl)-1,3,5-triazinan-1-yl]ethyl prop-2-enoate
CID 66735577
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
[2-[(dimethylamino)methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 139724297
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
4-oxo-4-[3-(prop-2-enoyloxymethyl)pentoxy]butanoic acid
CID 134236405
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl prop-2-enoate
CID 135130326

Frequently Asked Questions

What is the IUPAC name of [4-(aziridin-1-yl)-2-[2-[2-(aziridin-1-yl)ethoxy]ethyl]butyl] prop-2-enoate?
The IUPAC name of [4-(aziridin-1-yl)-2-[2-[2-(aziridin-1-yl)ethoxy]ethyl]butyl] prop-2-enoate (CID 123270459) is [4-(aziridin-1-yl)-2-[2-[2-(aziridin-1-yl)ethoxy]ethyl]butyl] prop-2-enoate.
What is the SMILES notation for [4-(aziridin-1-yl)-2-[2-[2-(aziridin-1-yl)ethoxy]ethyl]butyl] prop-2-enoate?
The canonical SMILES for [4-(aziridin-1-yl)-2-[2-[2-(aziridin-1-yl)ethoxy]ethyl]butyl] prop-2-enoate is C=CC(=O)OCC(CCOCCN1CC1)CCN1CC1.
What is the InChIKey of [4-(aziridin-1-yl)-2-[2-[2-(aziridin-1-yl)ethoxy]ethyl]butyl] prop-2-enoate?
The InChIKey is NNTRPDHSYYPPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-2-15(18)20-13-14(3-5-16-6-7-16)4-11-19-12-10-17-8-9-17/h2,14H,1,3-13H2.
What are the key properties of [4-(aziridin-1-yl)-2-[2-[2-(aziridin-1-yl)ethoxy]ethyl]butyl] prop-2-enoate?
[4-(aziridin-1-yl)-2-[2-[2-(aziridin-1-yl)ethoxy]ethyl]butyl] prop-2-enoate has a molecular weight of 282.38 g/mol, XLogP of 0.76, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aziridin-1-yl)-2-[2-[2-(aziridin-1-yl)ethoxy]ethyl]butyl] prop-2-enoate is sourced from PubChem (CID 123270459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).