methyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate

C25H43NO3 — CID 22949959

IUPACmethyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate
SMILESCCCCCCCCCCCCN(C)CCOc1ccc(CCC(=O)OC)cc1
InChIInChI=1S/C25H43NO3/c1-4-5-6-7-8-9-10-11-12-13-20-26(2)21-22-29-24-17-14-23(15-18-24)16-19-25(27)28-3/h14-15,17-18H,4-13,16,19-22H2,1-3H3
InChIKeyLZCFHHXGNODSAM-UHFFFAOYSA-N
MW405.62 g/mol
LogP6.02
Rot. Bonds18

About methyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate

methyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate (PubChem CID 22949959) has the molecular formula C25H43NO3 and a molecular weight of 405.62 g/mol. Its IUPAC name is methyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate
PubChem CID22949959
Molecular FormulaC25H43NO3
Molecular Weight405.62 g/mol
Exact Mass405.32
IUPAC Namemethyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate
SMILESCCCCCCCCCCCCN(C)CCOc1ccc(CCC(=O)OC)cc1
InChIInChI=1S/C25H43NO3/c1-4-5-6-7-8-9-10-11-12-13-20-26(2)21-22-29-24-17-14-23(15-18-24)16-19-25(27)28-3/h14-15,17-18H,4-13,16,19-22H2,1-3H3
InChIKeyLZCFHHXGNODSAM-UHFFFAOYSA-N
XLogP6.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.62
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 82646253
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
CID 143068523
methyl 3-[2-(4-methoxyphenoxy)ethyl-methylamino]propanoate
CID 60654331
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993
methyl 4-[4-(3-oxobutyl)phenoxy]butanoate
CID 43378030
N-[2-(4-ethoxyphenyl)ethyl]-N-methylpentan-1-amine
CID 173290456
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144
methyl 4-[2-(4-ethylphenyl)ethyl-methylamino]butanoate
CID 115233508
4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 18319054

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate (CID 22949959) is methyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate is CCCCCCCCCCCCN(C)CCOc1ccc(CCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate?
The InChIKey is LZCFHHXGNODSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO3/c1-4-5-6-7-8-9-10-11-12-13-20-26(2)21-22-29-24-17-14-23(15-18-24)16-19-25(27)28-3/h14-15,17-18H,4-13,16,19-22H2,1-3H3.
What are the key properties of methyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate?
methyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate has a molecular weight of 405.62 g/mol, XLogP of 6.02, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-[dodecyl(methyl)amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 22949959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).