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

C22H44Cl2N2O4 — CID 45264731

IUPAC5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCC(C)C[C@@H](CN)CC(=O)OCCCCCOC(=O)CC1(CN)CCCCC1.Cl.Cl
InChIInChI=1S/C22H42N2O4.2ClH/c1-18(2)13-19(16-23)14-20(25)27-11-7-4-8-12-28-21(26)15-22(17-24)9-5-3-6-10-22;;/h18-19H,3-17,23-24H2,1-2H3;2*1H/t19-;;/m1../s1
InChIKeyVSFUZWUJKFCQPW-JQDLGSOUSA-N
MW471.51 g/mol
LogP4.40
Rot. Bonds14

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

5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (PubChem CID 45264731) has the molecular formula C22H44Cl2N2O4 and a molecular weight of 471.51 g/mol. Its IUPAC name is 5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.

Molecular Properties

Compound Name5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
PubChem CID45264731
Molecular FormulaC22H44Cl2N2O4
Molecular Weight471.51 g/mol
Exact Mass470.27
IUPAC Name5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride
SMILESCC(C)C[C@@H](CN)CC(=O)OCCCCCOC(=O)CC1(CN)CCCCC1.Cl.Cl
InChIInChI=1S/C22H42N2O4.2ClH/c1-18(2)13-19(16-23)14-20(25)27-11-7-4-8-12-28-21(26)15-22(17-24)9-5-3-6-10-22;;/h18-19H,3-17,23-24H2,1-2H3;2*1H/t19-;;/m1../s1
InChIKeyVSFUZWUJKFCQPW-JQDLGSOUSA-N
XLogP4.40
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentyl (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 5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The IUPAC name of 5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride (CID 45264731) is 5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride.
What is the SMILES notation for 5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The canonical SMILES for 5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is CC(C)C[C@@H](CN)CC(=O)OCCCCCOC(=O)CC1(CN)CCCCC1.Cl.Cl.
What is the InChIKey of 5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
The InChIKey is VSFUZWUJKFCQPW-JQDLGSOUSA-N. The full InChI is InChI=1S/C22H42N2O4.2ClH/c1-18(2)13-19(16-23)14-20(25)27-11-7-4-8-12-28-21(26)15-22(17-24)9-5-3-6-10-22;;/h18-19H,3-17,23-24H2,1-2H3;2*1H/t19-;;/m1../s1.
What are the key properties of 5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride?
5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride has a molecular weight of 471.51 g/mol, XLogP of 4.40, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(aminomethyl)cyclohexyl]acetyl]oxypentyl (3R)-3-(aminomethyl)-5-methylhexanoate;dihydrochloride is sourced from PubChem (CID 45264731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).