[(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium

C16H26NO4+ — CID 2184785

IUPAC[(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium
SMILESCC[C@H](C)[NH2+]CCOCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H25NO4/c1-4-13(2)17-9-10-20-11-12-21-15-7-5-14(6-8-15)16(18)19-3/h5-8,13,17H,4,9-12H2,1-3H3/p+1/t13-/m0/s1
InChIKeyKMKPCLBUJKZSIU-ZDUSSCGKSA-O
MW296.39 g/mol
LogP1.23
Rot. Bonds10

About [(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium

[(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium (PubChem CID 2184785) has the molecular formula C16H26NO4+ and a molecular weight of 296.39 g/mol. Its IUPAC name is [(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium.

Molecular Properties

Compound Name[(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium
PubChem CID2184785
Molecular FormulaC16H26NO4+
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name[(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium
SMILESCC[C@H](C)[NH2+]CCOCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H25NO4/c1-4-13(2)17-9-10-20-11-12-21-15-7-5-14(6-8-15)16(18)19-3/h5-8,13,17H,4,9-12H2,1-3H3/p+1/t13-/m0/s1
InChIKeyKMKPCLBUJKZSIU-ZDUSSCGKSA-O
XLogP1.23
TPSA61.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium with MolForge

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Related Compounds

methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
methyl 4-(2-propanoyloxyethoxy)benzoate
CID 59386419
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
CID 160882435
methyl 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 14323845
4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308187
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzoyl chloride
CID 141339492
methyl 4-(4-propanoyloxybutoxy)benzoate
CID 58898433
(4-methoxyphenyl) 4-[2-(2-hydroxyethoxy)ethoxy]benzoate
CID 71428362
4-[2-(2-propan-2-yloxyethoxy)ethoxy]benzohydrazide
CID 63576109
[(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium
CID 2182560

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium?
The IUPAC name of [(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium (CID 2184785) is [(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium.
What is the SMILES notation for [(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium?
The canonical SMILES for [(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium is CC[C@H](C)[NH2+]CCOCCOc1ccc(C(=O)OC)cc1.
What is the InChIKey of [(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium?
The InChIKey is KMKPCLBUJKZSIU-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H25NO4/c1-4-13(2)17-9-10-20-11-12-21-15-7-5-14(6-8-15)16(18)19-3/h5-8,13,17H,4,9-12H2,1-3H3/p+1/t13-/m0/s1.
What are the key properties of [(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium?
[(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium has a molecular weight of 296.39 g/mol, XLogP of 1.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium is sourced from PubChem (CID 2184785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).