2-[1-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl N-hexylcarbamate

C25H43NO4 — CID 123857346

IUPAC2-[1-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl N-hexylcarbamate
SMILESCCCCCCNC(=O)OCCOC(C)Oc1ccc(C(C(C)C)C(C)CC)cc1
InChIInChI=1S/C25H43NO4/c1-7-9-10-11-16-26-25(27)29-18-17-28-21(6)30-23-14-12-22(13-15-23)24(19(3)4)20(5)8-2/h12-15,19-21,24H,7-11,16-18H2,1-6H3,(H,26,27)
InChIKeyQAUFDKNZQGYCQU-UHFFFAOYSA-N
MW421.62 g/mol
LogP6.52
Rot. Bonds15

About 2-[1-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl N-hexylcarbamate

2-[1-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl N-hexylcarbamate (PubChem CID 123857346) has the molecular formula C25H43NO4 and a molecular weight of 421.62 g/mol. Its IUPAC name is 2-[1-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl N-hexylcarbamate.

Molecular Properties

Compound Name2-[1-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl N-hexylcarbamate
PubChem CID123857346
Molecular FormulaC25H43NO4
Molecular Weight421.62 g/mol
Exact Mass421.32
IUPAC Name2-[1-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl N-hexylcarbamate
SMILESCCCCCCNC(=O)OCCOC(C)Oc1ccc(C(C(C)C)C(C)CC)cc1
InChIInChI=1S/C25H43NO4/c1-7-9-10-11-16-26-25(27)29-18-17-28-21(6)30-23-14-12-22(13-15-23)24(19(3)4)20(5)8-2/h12-15,19-21,24H,7-11,16-18H2,1-6H3,(H,26,27)
InChIKeyQAUFDKNZQGYCQU-UHFFFAOYSA-N
XLogP6.52
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.62
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate
CID 123881424
hexyl N-tetradecylcarbamate
CID 91739120
undecyl N-octylcarbamate
CID 168918698
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene
CID 58037077
N-pentyl-2-(4-propan-2-ylphenoxy)propanamide
CID 64763482
2-[4-[1-(methylamino)ethyl]phenoxy]-N-pentylpropanamide
CID 43279211
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
2-bromoethyl N-octadecylcarbamate
CID 59133738

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl N-hexylcarbamate?
The IUPAC name of 2-[1-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl N-hexylcarbamate (CID 123857346) is 2-[1-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl N-hexylcarbamate.
What is the SMILES notation for 2-[1-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl N-hexylcarbamate?
The canonical SMILES for 2-[1-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl N-hexylcarbamate is CCCCCCNC(=O)OCCOC(C)Oc1ccc(C(C(C)C)C(C)CC)cc1.
What is the InChIKey of 2-[1-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl N-hexylcarbamate?
The InChIKey is QAUFDKNZQGYCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO4/c1-7-9-10-11-16-26-25(27)29-18-17-28-21(6)30-23-14-12-22(13-15-23)24(19(3)4)20(5)8-2/h12-15,19-21,24H,7-11,16-18H2,1-6H3,(H,26,27).
What are the key properties of 2-[1-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl N-hexylcarbamate?
2-[1-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl N-hexylcarbamate has a molecular weight of 421.62 g/mol, XLogP of 6.52, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl N-hexylcarbamate is sourced from PubChem (CID 123857346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).