[4-[[4-[carboxy(2-methoxyethyl)amino]cyclohexyl]methyl]cyclohexyl]-(2-methoxyethyl)carbamic acid

C21H38N2O6 — CID 18954162

IUPAC[4-[[4-[carboxy(2-methoxyethyl)amino]cyclohexyl]methyl]cyclohexyl]-(2-methoxyethyl)carbamic acid
SMILESCOCCN(C(=O)O)C1CCC(CC2CCC(N(CCOC)C(=O)O)CC2)CC1
InChIInChI=1S/C21H38N2O6/c1-28-13-11-22(20(24)25)18-7-3-16(4-8-18)15-17-5-9-19(10-6-17)23(21(26)27)12-14-29-2/h16-19H,3-15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyRCDVHHCHPXJFFG-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.75
Rot. Bonds10

About [4-[[4-[carboxy(2-methoxyethyl)amino]cyclohexyl]methyl]cyclohexyl]-(2-methoxyethyl)carbamic acid

[4-[[4-[carboxy(2-methoxyethyl)amino]cyclohexyl]methyl]cyclohexyl]-(2-methoxyethyl)carbamic acid (PubChem CID 18954162) has the molecular formula C21H38N2O6 and a molecular weight of 414.54 g/mol. Its IUPAC name is [4-[[4-[carboxy(2-methoxyethyl)amino]cyclohexyl]methyl]cyclohexyl]-(2-methoxyethyl)carbamic acid.

Molecular Properties

Compound Name[4-[[4-[carboxy(2-methoxyethyl)amino]cyclohexyl]methyl]cyclohexyl]-(2-methoxyethyl)carbamic acid
PubChem CID18954162
Molecular FormulaC21H38N2O6
Molecular Weight414.54 g/mol
Exact Mass414.27
IUPAC Name[4-[[4-[carboxy(2-methoxyethyl)amino]cyclohexyl]methyl]cyclohexyl]-(2-methoxyethyl)carbamic acid
SMILESCOCCN(C(=O)O)C1CCC(CC2CCC(N(CCOC)C(=O)O)CC2)CC1
InChIInChI=1S/C21H38N2O6/c1-28-13-11-22(20(24)25)18-7-3-16(4-8-18)15-17-5-9-19(10-6-17)23(21(26)27)12-14-29-2/h16-19H,3-15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyRCDVHHCHPXJFFG-UHFFFAOYSA-N
XLogP3.75
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[carboxy(2-methoxyethyl)amino]cyclohexyl]methyl]cyclohexyl]-(2-methoxyethyl)carbamic acid?
The IUPAC name of [4-[[4-[carboxy(2-methoxyethyl)amino]cyclohexyl]methyl]cyclohexyl]-(2-methoxyethyl)carbamic acid (CID 18954162) is [4-[[4-[carboxy(2-methoxyethyl)amino]cyclohexyl]methyl]cyclohexyl]-(2-methoxyethyl)carbamic acid.
What is the SMILES notation for [4-[[4-[carboxy(2-methoxyethyl)amino]cyclohexyl]methyl]cyclohexyl]-(2-methoxyethyl)carbamic acid?
The canonical SMILES for [4-[[4-[carboxy(2-methoxyethyl)amino]cyclohexyl]methyl]cyclohexyl]-(2-methoxyethyl)carbamic acid is COCCN(C(=O)O)C1CCC(CC2CCC(N(CCOC)C(=O)O)CC2)CC1.
What is the InChIKey of [4-[[4-[carboxy(2-methoxyethyl)amino]cyclohexyl]methyl]cyclohexyl]-(2-methoxyethyl)carbamic acid?
The InChIKey is RCDVHHCHPXJFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O6/c1-28-13-11-22(20(24)25)18-7-3-16(4-8-18)15-17-5-9-19(10-6-17)23(21(26)27)12-14-29-2/h16-19H,3-15H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of [4-[[4-[carboxy(2-methoxyethyl)amino]cyclohexyl]methyl]cyclohexyl]-(2-methoxyethyl)carbamic acid?
[4-[[4-[carboxy(2-methoxyethyl)amino]cyclohexyl]methyl]cyclohexyl]-(2-methoxyethyl)carbamic acid has a molecular weight of 414.54 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[carboxy(2-methoxyethyl)amino]cyclohexyl]methyl]cyclohexyl]-(2-methoxyethyl)carbamic acid is sourced from PubChem (CID 18954162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).