1-[2,4-dimethylheptan-3-yl(methyl)amino]ethyl 2,2,4,5-tetramethylhexanoate

C22H45NO2 — CID 129287965

IUPAC1-[2,4-dimethylheptan-3-yl(methyl)amino]ethyl 2,2,4,5-tetramethylhexanoate
SMILESCCCC(C)C(C(C)C)N(C)C(C)OC(=O)C(C)(C)CC(C)C(C)C
InChIInChI=1S/C22H45NO2/c1-12-13-17(6)20(16(4)5)23(11)19(8)25-21(24)22(9,10)14-18(7)15(2)3/h15-20H,12-14H2,1-11H3
InChIKeyTYAPQLULZHPDPJ-UHFFFAOYSA-N
MW355.61 g/mol
LogP5.98
Rot. Bonds11

About 1-[2,4-dimethylheptan-3-yl(methyl)amino]ethyl 2,2,4,5-tetramethylhexanoate

1-[2,4-dimethylheptan-3-yl(methyl)amino]ethyl 2,2,4,5-tetramethylhexanoate (PubChem CID 129287965) has the molecular formula C22H45NO2 and a molecular weight of 355.61 g/mol. Its IUPAC name is 1-[2,4-dimethylheptan-3-yl(methyl)amino]ethyl 2,2,4,5-tetramethylhexanoate.

Molecular Properties

Compound Name1-[2,4-dimethylheptan-3-yl(methyl)amino]ethyl 2,2,4,5-tetramethylhexanoate
PubChem CID129287965
Molecular FormulaC22H45NO2
Molecular Weight355.61 g/mol
Exact Mass355.35
IUPAC Name1-[2,4-dimethylheptan-3-yl(methyl)amino]ethyl 2,2,4,5-tetramethylhexanoate
SMILESCCCC(C)C(C(C)C)N(C)C(C)OC(=O)C(C)(C)CC(C)C(C)C
InChIInChI=1S/C22H45NO2/c1-12-13-17(6)20(16(4)5)23(11)19(8)25-21(24)22(9,10)14-18(7)15(2)3/h15-20H,12-14H2,1-11H3
InChIKeyTYAPQLULZHPDPJ-UHFFFAOYSA-N
XLogP5.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.61
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2,4-dimethylheptan-3-yl(methyl)amino]ethyl 2,2,4,5-tetramethylhexanoate 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-[[2-(1-iodoethyl)-3-methylbutyl]amino]ethyl 2,2,4,5-tetramethylhexanoate
CID 167096368
2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate
CID 90733921
methyl 2-amino-2-methyl-4-[methyl(pentan-2-yl)amino]pentanoate
CID 64710385
ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate
CID 116537775
tert-butyl 3-methylhexan-2-yl carbonate
CID 130432376
3-methyl-2-[methyl(pentan-2-yl)amino]butanoic acid
CID 43572314
2,2,4,5-tetramethyl-N-(3,3,5-trimethyl-4-propan-2-ylhexan-2-yl)hexanamide
CID 166667783
(3S)-N,2,4-trimethyl-N-propan-2-ylhexan-3-amine
CID 59252899
[(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate
CID 156672782
ethyl 5-amino-2,2,4-trimethylpentanoate
CID 123521553
3-propylhexan-2-yl 2,2-dimethylpropanoate
CID 170042299
1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate
CID 87208310

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethylheptan-3-yl(methyl)amino]ethyl 2,2,4,5-tetramethylhexanoate?
The IUPAC name of 1-[2,4-dimethylheptan-3-yl(methyl)amino]ethyl 2,2,4,5-tetramethylhexanoate (CID 129287965) is 1-[2,4-dimethylheptan-3-yl(methyl)amino]ethyl 2,2,4,5-tetramethylhexanoate.
What is the SMILES notation for 1-[2,4-dimethylheptan-3-yl(methyl)amino]ethyl 2,2,4,5-tetramethylhexanoate?
The canonical SMILES for 1-[2,4-dimethylheptan-3-yl(methyl)amino]ethyl 2,2,4,5-tetramethylhexanoate is CCCC(C)C(C(C)C)N(C)C(C)OC(=O)C(C)(C)CC(C)C(C)C.
What is the InChIKey of 1-[2,4-dimethylheptan-3-yl(methyl)amino]ethyl 2,2,4,5-tetramethylhexanoate?
The InChIKey is TYAPQLULZHPDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO2/c1-12-13-17(6)20(16(4)5)23(11)19(8)25-21(24)22(9,10)14-18(7)15(2)3/h15-20H,12-14H2,1-11H3.
What are the key properties of 1-[2,4-dimethylheptan-3-yl(methyl)amino]ethyl 2,2,4,5-tetramethylhexanoate?
1-[2,4-dimethylheptan-3-yl(methyl)amino]ethyl 2,2,4,5-tetramethylhexanoate has a molecular weight of 355.61 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethylheptan-3-yl(methyl)amino]ethyl 2,2,4,5-tetramethylhexanoate is sourced from PubChem (CID 129287965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).