[3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride

C22H44Cl2N2O4 — CID 11271382

IUPAC[3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCC(C)C[C@@H](CN)CC(=O)OCC(C)(C)COC(=O)CC1(CN)CCCCC1.Cl.Cl
InChIInChI=1S/C22H42N2O4.2ClH/c1-17(2)10-18(13-23)11-19(25)27-15-21(3,4)16-28-20(26)12-22(14-24)8-6-5-7-9-22;;/h17-18H,5-16,23-24H2,1-4H3;2*1H/t18-;;/m1../s1
InChIKeyDPRNAYQXOMLGAP-JPKZNVRTSA-N
MW471.51 g/mol
LogP4.25
Rot. Bonds12

About [3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride

[3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (PubChem CID 11271382) has the molecular formula C22H44Cl2N2O4 and a molecular weight of 471.51 g/mol. Its IUPAC name is [3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.

Molecular Properties

Compound Name[3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
PubChem CID11271382
Molecular FormulaC22H44Cl2N2O4
Molecular Weight471.51 g/mol
Exact Mass470.27
IUPAC Name[3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCC(C)C[C@@H](CN)CC(=O)OCC(C)(C)COC(=O)CC1(CN)CCCCC1.Cl.Cl
InChIInChI=1S/C22H42N2O4.2ClH/c1-17(2)10-18(13-23)11-19(25)27-15-21(3,4)16-28-20(26)12-22(14-24)8-6-5-7-9-22;;/h17-18H,5-16,23-24H2,1-4H3;2*1H/t18-;;/m1../s1
InChIKeyDPRNAYQXOMLGAP-JPKZNVRTSA-N
XLogP4.25
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The IUPAC name of [3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (CID 11271382) is [3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.
What is the SMILES notation for [3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The canonical SMILES for [3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is CC(C)C[C@@H](CN)CC(=O)OCC(C)(C)COC(=O)CC1(CN)CCCCC1.Cl.Cl.
What is the InChIKey of [3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The InChIKey is DPRNAYQXOMLGAP-JPKZNVRTSA-N. The full InChI is InChI=1S/C22H42N2O4.2ClH/c1-17(2)10-18(13-23)11-19(25)27-15-21(3,4)16-28-20(26)12-22(14-24)8-6-5-7-9-22;;/h17-18H,5-16,23-24H2,1-4H3;2*1H/t18-;;/m1../s1.
What are the key properties of [3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
[3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride has a molecular weight of 471.51 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxy-2,2-dimethylpropyl] (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is sourced from PubChem (CID 11271382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).