methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoate

C15H30N2O3 — CID 104644041

IUPACmethyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNCCCN(C)C1CCCCC1
InChIInChI=1S/C15H30N2O3/c1-15(19,14(18)20-3)12-16-10-7-11-17(2)13-8-5-4-6-9-13/h13,16,19H,4-12H2,1-3H3
InChIKeyWUXHIQDKWPXLPQ-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.15
Rot. Bonds8

About methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoate

methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoate (PubChem CID 104644041) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoate
PubChem CID104644041
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Namemethyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNCCCN(C)C1CCCCC1
InChIInChI=1S/C15H30N2O3/c1-15(19,14(18)20-3)12-16-10-7-11-17(2)13-8-5-4-6-9-13/h13,16,19H,4-12H2,1-3H3
InChIKeyWUXHIQDKWPXLPQ-UHFFFAOYSA-N
XLogP1.15
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoate (CID 104644041) is methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CNCCCN(C)C1CCCCC1.
What is the InChIKey of methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoate?
The InChIKey is WUXHIQDKWPXLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-15(19,14(18)20-3)12-16-10-7-11-17(2)13-8-5-4-6-9-13/h13,16,19H,4-12H2,1-3H3.
What are the key properties of methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoate?
methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoate has a molecular weight of 286.42 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[cyclohexyl(methyl)amino]propylamino]-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 104644041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).