methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate

C16H25NO4 — CID 123881424

IUPACmethyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate
SMILESCCC(C)c1ccc(OC(C)OCCNC(=O)OC)cc1
InChIInChI=1S/C16H25NO4/c1-5-12(2)14-6-8-15(9-7-14)21-13(3)20-11-10-17-16(18)19-4/h6-9,12-13H,5,10-11H2,1-4H3,(H,17,18)
InChIKeyYXWKOULZABOTJY-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.30
Rot. Bonds8

About methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate

methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate (PubChem CID 123881424) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate
PubChem CID123881424
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate
SMILESCCC(C)c1ccc(OC(C)OCCNC(=O)OC)cc1
InChIInChI=1S/C16H25NO4/c1-5-12(2)14-6-8-15(9-7-14)21-13(3)20-11-10-17-16(18)19-4/h6-9,12-13H,5,10-11H2,1-4H3,(H,17,18)
InChIKeyYXWKOULZABOTJY-UHFFFAOYSA-N
XLogP3.30
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.30
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'}

Analyze methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778
methyl N-[2-(4-butan-2-ylphenyl)ethyl]carbamate
CID 115190710
2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylamino]-1,2-bis(methylamino)ethanol
CID 88574919
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
CID 91394144
1-butan-2-yl-4-[1-[2-(4-methoxyphenyl)ethoxy]ethoxy]benzene
CID 58079015
1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 90919923
1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene
CID 58037077
2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl furan-2-carboxylate
CID 20721855
1-butan-2-yl-4-[1-[2-(4-pentan-3-ylphenyl)ethoxy]ethoxy]benzene
CID 145055463
2-[1-[4-(2,4-dimethylhexan-3-yl)phenoxy]ethoxy]ethyl N-hexylcarbamate
CID 123857346
5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene
CID 20722011

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate (CID 123881424) is methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate is CCC(C)c1ccc(OC(C)OCCNC(=O)OC)cc1.
What is the InChIKey of methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate?
The InChIKey is YXWKOULZABOTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-12(2)14-6-8-15(9-7-14)21-13(3)20-11-10-17-16(18)19-4/h6-9,12-13H,5,10-11H2,1-4H3,(H,17,18).
What are the key properties of methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate?
methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate has a molecular weight of 295.38 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 123881424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).