4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride

C21H42Cl2N2O4 — CID 45264665

IUPAC4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCC(C)C[C@@H](CN)CC(=O)OC(C)CCOC(=O)CC1(CN)CCCCC1.Cl.Cl
InChIInChI=1S/C21H40N2O4.2ClH/c1-16(2)11-18(14-22)12-19(24)27-17(3)7-10-26-20(25)13-21(15-23)8-5-4-6-9-21;;/h16-18H,4-15,22-23H2,1-3H3;2*1H/t17?,18-;;/m1../s1
InChIKeyRPCHOBAMXSIJFF-RAOMTATNSA-N
MW457.48 g/mol
LogP4.01
Rot. Bonds12

About 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride

4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (PubChem CID 45264665) has the molecular formula C21H42Cl2N2O4 and a molecular weight of 457.48 g/mol. Its IUPAC name is 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.

Molecular Properties

Compound Name4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
PubChem CID45264665
Molecular FormulaC21H42Cl2N2O4
Molecular Weight457.48 g/mol
Exact Mass456.25
IUPAC Name4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCC(C)C[C@@H](CN)CC(=O)OC(C)CCOC(=O)CC1(CN)CCCCC1.Cl.Cl
InChIInChI=1S/C21H40N2O4.2ClH/c1-16(2)11-18(14-22)12-19(24)27-17(3)7-10-26-20(25)13-21(15-23)8-5-4-6-9-21;;/h16-18H,4-15,22-23H2,1-3H3;2*1H/t17?,18-;;/m1../s1
InChIKeyRPCHOBAMXSIJFF-RAOMTATNSA-N
XLogP4.01
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The IUPAC name of 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (CID 45264665) is 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.
What is the SMILES notation for 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The canonical SMILES for 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is CC(C)C[C@@H](CN)CC(=O)OC(C)CCOC(=O)CC1(CN)CCCCC1.Cl.Cl.
What is the InChIKey of 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The InChIKey is RPCHOBAMXSIJFF-RAOMTATNSA-N. The full InChI is InChI=1S/C21H40N2O4.2ClH/c1-16(2)11-18(14-22)12-19(24)27-17(3)7-10-26-20(25)13-21(15-23)8-5-4-6-9-21;;/h16-18H,4-15,22-23H2,1-3H3;2*1H/t17?,18-;;/m1../s1.
What are the key properties of 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride has a molecular weight of 457.48 g/mol, XLogP of 4.01, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is sourced from PubChem (CID 45264665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).