[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate

C18H36N2O3 — CID 146328207

IUPAC[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)OC(COCCCC)CN1CC1C
InChIInChI=1S/C18H36N2O3/c1-4-6-8-9-10-11-19-18(21)23-17(14-20-13-16(20)3)15-22-12-7-5-2/h16-17H,4-15H2,1-3H3,(H,19,21)
InChIKeyIDKUKSIMBXTITL-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.57
Rot. Bonds14

About [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate

[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate (PubChem CID 146328207) has the molecular formula C18H36N2O3 and a molecular weight of 328.50 g/mol. Its IUPAC name is [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate.

Molecular Properties

Compound Name[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate
PubChem CID146328207
Molecular FormulaC18H36N2O3
Molecular Weight328.50 g/mol
Exact Mass328.27
IUPAC Name[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate
SMILESCCCCCCCNC(=O)OC(COCCCC)CN1CC1C
InChIInChI=1S/C18H36N2O3/c1-4-6-8-9-10-11-19-18(21)23-17(14-20-13-16(20)3)15-22-12-7-5-2/h16-17H,4-15H2,1-3H3,(H,19,21)
InChIKeyIDKUKSIMBXTITL-UHFFFAOYSA-N
XLogP3.57
TPSA50.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[2-[6-[3,5-bis[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate;[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[4-[[4-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
CID 158621746
1-(3-butoxy-2-methoxypropyl)-2-methylaziridine
CID 153396392
[1-[4-[2-[4-[2-[6-(cyclohexyloxycarbonylamino)hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[6-(cyclohexyloxycarbonylamino)hexyl]carbamate
CID 156808160
[2-[6-[3-[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-5-[6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate
CID 166810432
[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-(aziridin-1-yl)-3-butoxypropan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate
CID 166810402
1-cyclohexylethyl N-nonylcarbamate
CID 123611049
1,3-bis[(Z)-octadec-9-enoxy]propan-2-yl N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 70252901
propan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate
CID 166810444
[(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate
CID 126747742
[(2R)-1-amino-1-oxopropan-2-yl] N-decylcarbamate
CID 129383287
[2-(butylcarbamoyloxy)-3-ethoxypropyl] N-butylcarbamate
CID 59499826
2-[2-[2-[2-[3-[2-[2-[2-(2-hexanoyloxyethoxy)ethoxy]ethoxy]ethoxy]-2-[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonyloxyhexylcarbamoyloxy]propoxy]ethoxy]ethoxy]ethoxy]ethyl hexanoate
CID 143261776

Frequently Asked Questions

What is the IUPAC name of [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate?
The IUPAC name of [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate (CID 146328207) is [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate.
What is the SMILES notation for [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate?
The canonical SMILES for [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate is CCCCCCCNC(=O)OC(COCCCC)CN1CC1C.
What is the InChIKey of [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate?
The InChIKey is IDKUKSIMBXTITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O3/c1-4-6-8-9-10-11-19-18(21)23-17(14-20-13-16(20)3)15-22-12-7-5-2/h16-17H,4-15H2,1-3H3,(H,19,21).
What are the key properties of [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate?
[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate has a molecular weight of 328.50 g/mol, XLogP of 3.57, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate is sourced from PubChem (CID 146328207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).