1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride

C23H40Cl2N2O4 — CID 159396924

IUPAC1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride
SMILESC1COCCO1.COC(=O)CCc1ccc(N[C@@H]2C[C@H](C)CC(C)(C)C2)c(N)c1.Cl.Cl
InChIInChI=1S/C19H30N2O2.C4H8O2.2ClH/c1-13-9-15(12-19(2,3)11-13)21-17-7-5-14(10-16(17)20)6-8-18(22)23-4;1-2-6-4-3-5-1;;/h5,7,10,13,15,21H,6,8-9,11-12,20H2,1-4H3;1-4H2;2*1H/t13-,15+;;;/m0.../s1
InChIKeyUTCMZYBIAVAXBE-KMGIWCCYSA-N
MW479.49 g/mol
LogP4.88
Rot. Bonds5

About 1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride

1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride (PubChem CID 159396924) has the molecular formula C23H40Cl2N2O4 and a molecular weight of 479.49 g/mol. Its IUPAC name is 1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride.

Molecular Properties

Compound Name1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride
PubChem CID159396924
Molecular FormulaC23H40Cl2N2O4
Molecular Weight479.49 g/mol
Exact Mass478.24
IUPAC Name1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride
SMILESC1COCCO1.COC(=O)CCc1ccc(N[C@@H]2C[C@H](C)CC(C)(C)C2)c(N)c1.Cl.Cl
InChIInChI=1S/C19H30N2O2.C4H8O2.2ClH/c1-13-9-15(12-19(2,3)11-13)21-17-7-5-14(10-16(17)20)6-8-18(22)23-4;1-2-6-4-3-5-1;;/h5,7,10,13,15,21H,6,8-9,11-12,20H2,1-4H3;1-4H2;2*1H/t13-,15+;;;/m0.../s1
InChIKeyUTCMZYBIAVAXBE-KMGIWCCYSA-N
XLogP4.88
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride?
The IUPAC name of 1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride (CID 159396924) is 1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride.
What is the SMILES notation for 1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride?
The canonical SMILES for 1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride is C1COCCO1.COC(=O)CCc1ccc(N[C@@H]2C[C@H](C)CC(C)(C)C2)c(N)c1.Cl.Cl.
What is the InChIKey of 1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride?
The InChIKey is UTCMZYBIAVAXBE-KMGIWCCYSA-N. The full InChI is InChI=1S/C19H30N2O2.C4H8O2.2ClH/c1-13-9-15(12-19(2,3)11-13)21-17-7-5-14(10-16(17)20)6-8-18(22)23-4;1-2-6-4-3-5-1;;/h5,7,10,13,15,21H,6,8-9,11-12,20H2,1-4H3;1-4H2;2*1H/t13-,15+;;;/m0.../s1.
What are the key properties of 1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride?
1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride has a molecular weight of 479.49 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;methyl 3-[3-amino-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;dihydrochloride is sourced from PubChem (CID 159396924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).