3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate

C38H76N2O5 — CID 88586333

IUPAC3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOCCCOC(=O)NCCCCCC(=O)NCCC(C)(C)OCCC(C)C
InChIInChI=1S/C38H76N2O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-43-32-25-33-44-37(42)40-29-23-21-22-26-36(41)39-30-28-38(4,5)45-34-27-35(2)3/h35H,6-34H2,1-5H3,(H,39,41)(H,40,42)
InChIKeyYUKSDRORVVDRIU-UHFFFAOYSA-N
MW641.03 g/mol
LogP10.29
Rot. Bonds34

About 3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate

3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate (PubChem CID 88586333) has the molecular formula C38H76N2O5 and a molecular weight of 641.03 g/mol. Its IUPAC name is 3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Name3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate
PubChem CID88586333
Molecular FormulaC38H76N2O5
Molecular Weight641.03 g/mol
Exact Mass640.58
IUPAC Name3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOCCCOC(=O)NCCCCCC(=O)NCCC(C)(C)OCCC(C)C
InChIInChI=1S/C38H76N2O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-43-32-25-33-44-37(42)40-29-23-21-22-26-36(41)39-30-28-38(4,5)45-34-27-35(2)3/h35H,6-34H2,1-5H3,(H,39,41)(H,40,42)
InChIKeyYUKSDRORVVDRIU-UHFFFAOYSA-N
XLogP10.29
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.03
LogP ≤ 510.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-octadecoxypropyl N-[6-[[3-[3-(2-hydrazinylethoxy)-3-methylpentoxy]-3-methylpentyl]amino]-6-oxohexyl]carbamate
CID 123853932
[(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate
CID 90248241
N-[3-(2-aminoethoxy)propyl]dodecanamide
CID 106307810
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425
N-hexyl-6-methylheptanamide
CID 141197249
undecyl N-octylcarbamate
CID 168918698
hexyl N-tetradecylcarbamate
CID 91739120
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
tert-butyl N-[5-[[(E)-8-[2-(2-aminoethoxy)ethoxy]oct-2-en-3-yl]amino]-6-[4-(hexanoylamino)butylamino]-6-oxohexyl]carbamate
CID 170747994
ethane;N-hexyl-3-[2-(3-methylbutoxy)ethoxy]propanamide;molecular hydrogen
CID 170613092
azane;octyl N-octylcarbamate
CID 175531380
N-decyl-4-methylpentanamide;N-dodecyl-4-methylpentanamide;N-icosyl-4-methylpentanamide;4-methyl-N-nonylpentanamide;4-methyl-N-octadecylpentanamide;4-methyl-N-pentadecylpentanamide;4-methyl-N-tetradecylpentanamide;4-methyl-N-tridecylpentanamide;4-methyl-N-undecylpentanamide
CID 159335850

Frequently Asked Questions

What is the IUPAC name of 3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of 3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate (CID 88586333) is 3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for 3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for 3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate is CCCCCCCCCCCCCCCCCCOCCCOC(=O)NCCCCCC(=O)NCCC(C)(C)OCCC(C)C.
What is the InChIKey of 3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate?
The InChIKey is YUKSDRORVVDRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76N2O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-43-32-25-33-44-37(42)40-29-23-21-22-26-36(41)39-30-28-38(4,5)45-34-27-35(2)3/h35H,6-34H2,1-5H3,(H,39,41)(H,40,42).
What are the key properties of 3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate?
3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate has a molecular weight of 641.03 g/mol, XLogP of 10.29, 34 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 88586333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).