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

C21H42Cl2N2O4 — CID 45260901

IUPAC1-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCCC(COC(=O)CC1(CN)CCCCC1)OC(=O)C[C@H](CN)CC(C)C.Cl.Cl
InChIInChI=1S/C21H40N2O4.2ClH/c1-4-18(27-19(24)11-17(13-22)10-16(2)3)14-26-20(25)12-21(15-23)8-6-5-7-9-21;;/h16-18H,4-15,22-23H2,1-3H3;2*1H/t17-,18?;;/m1../s1
InChIKeyDNOYAKLRJMDCIA-FFDAWYENSA-N
MW457.48 g/mol
LogP4.01
Rot. Bonds12

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

1-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (PubChem CID 45260901) has the molecular formula C21H42Cl2N2O4 and a molecular weight of 457.48 g/mol. Its IUPAC name is 1-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.

Molecular Properties

Compound Name1-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
PubChem CID45260901
Molecular FormulaC21H42Cl2N2O4
Molecular Weight457.48 g/mol
Exact Mass456.25
IUPAC Name1-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCCC(COC(=O)CC1(CN)CCCCC1)OC(=O)C[C@H](CN)CC(C)C.Cl.Cl
InChIInChI=1S/C21H40N2O4.2ClH/c1-4-18(27-19(24)11-17(13-22)10-16(2)3)14-26-20(25)12-21(15-23)8-6-5-7-9-21;;/h16-18H,4-15,22-23H2,1-3H3;2*1H/t17-,18?;;/m1../s1
InChIKeyDNOYAKLRJMDCIA-FFDAWYENSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The IUPAC name of 1-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (CID 45260901) is 1-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.
What is the SMILES notation for 1-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The canonical SMILES for 1-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is CCC(COC(=O)CC1(CN)CCCCC1)OC(=O)C[C@H](CN)CC(C)C.Cl.Cl.
What is the InChIKey of 1-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The InChIKey is DNOYAKLRJMDCIA-FFDAWYENSA-N. The full InChI is InChI=1S/C21H40N2O4.2ClH/c1-4-18(27-19(24)11-17(13-22)10-16(2)3)14-26-20(25)12-21(15-23)8-6-5-7-9-21;;/h16-18H,4-15,22-23H2,1-3H3;2*1H/t17-,18?;;/m1../s1.
What are the key properties of 1-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
1-[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 1-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxybutan-2-yl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is sourced from PubChem (CID 45260901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).