2-methoxyethyl N-[(3-hydroxy-4-methyl-5-pentyl-2-phenylphenoxy)methyl]-N-methylcarbamate

C24H33NO5 — CID 164930047

IUPAC2-methoxyethyl N-[(3-hydroxy-4-methyl-5-pentyl-2-phenylphenoxy)methyl]-N-methylcarbamate
SMILESCCCCCc1cc(OCN(C)C(=O)OCCOC)c(-c2ccccc2)c(O)c1C
InChIInChI=1S/C24H33NO5/c1-5-6-8-13-20-16-21(30-17-25(3)24(27)29-15-14-28-4)22(23(26)18(20)2)19-11-9-7-10-12-19/h7,9-12,16,26H,5-6,8,13-15,17H2,1-4H3
InChIKeyHZYHOIUNLFRHPX-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.15
Rot. Bonds11

About 2-methoxyethyl N-[(3-hydroxy-4-methyl-5-pentyl-2-phenylphenoxy)methyl]-N-methylcarbamate

2-methoxyethyl N-[(3-hydroxy-4-methyl-5-pentyl-2-phenylphenoxy)methyl]-N-methylcarbamate (PubChem CID 164930047) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-methoxyethyl N-[(3-hydroxy-4-methyl-5-pentyl-2-phenylphenoxy)methyl]-N-methylcarbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[(3-hydroxy-4-methyl-5-pentyl-2-phenylphenoxy)methyl]-N-methylcarbamate
PubChem CID164930047
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name2-methoxyethyl N-[(3-hydroxy-4-methyl-5-pentyl-2-phenylphenoxy)methyl]-N-methylcarbamate
SMILESCCCCCc1cc(OCN(C)C(=O)OCCOC)c(-c2ccccc2)c(O)c1C
InChIInChI=1S/C24H33NO5/c1-5-6-8-13-20-16-21(30-17-25(3)24(27)29-15-14-28-4)22(23(26)18(20)2)19-11-9-7-10-12-19/h7,9-12,16,26H,5-6,8,13-15,17H2,1-4H3
InChIKeyHZYHOIUNLFRHPX-UHFFFAOYSA-N
XLogP5.15
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[(3-hydroxy-4-methyl-5-pentyl-2-phenylphenoxy)methyl]-N-methylcarbamate?
The IUPAC name of 2-methoxyethyl N-[(3-hydroxy-4-methyl-5-pentyl-2-phenylphenoxy)methyl]-N-methylcarbamate (CID 164930047) is 2-methoxyethyl N-[(3-hydroxy-4-methyl-5-pentyl-2-phenylphenoxy)methyl]-N-methylcarbamate.
What is the SMILES notation for 2-methoxyethyl N-[(3-hydroxy-4-methyl-5-pentyl-2-phenylphenoxy)methyl]-N-methylcarbamate?
The canonical SMILES for 2-methoxyethyl N-[(3-hydroxy-4-methyl-5-pentyl-2-phenylphenoxy)methyl]-N-methylcarbamate is CCCCCc1cc(OCN(C)C(=O)OCCOC)c(-c2ccccc2)c(O)c1C.
What is the InChIKey of 2-methoxyethyl N-[(3-hydroxy-4-methyl-5-pentyl-2-phenylphenoxy)methyl]-N-methylcarbamate?
The InChIKey is HZYHOIUNLFRHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO5/c1-5-6-8-13-20-16-21(30-17-25(3)24(27)29-15-14-28-4)22(23(26)18(20)2)19-11-9-7-10-12-19/h7,9-12,16,26H,5-6,8,13-15,17H2,1-4H3.
What are the key properties of 2-methoxyethyl N-[(3-hydroxy-4-methyl-5-pentyl-2-phenylphenoxy)methyl]-N-methylcarbamate?
2-methoxyethyl N-[(3-hydroxy-4-methyl-5-pentyl-2-phenylphenoxy)methyl]-N-methylcarbamate has a molecular weight of 415.53 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[(3-hydroxy-4-methyl-5-pentyl-2-phenylphenoxy)methyl]-N-methylcarbamate is sourced from PubChem (CID 164930047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).