2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetic acid

C26H40N2O5 — CID 67147216

IUPAC2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetic acid
SMILESCOC(=O)NCC1(C(C(=O)O)c2cccc(C3(O)CCCCC3CN(C)C)c2)CCCCC1
InChIInChI=1S/C26H40N2O5/c1-28(2)17-21-11-5-8-15-26(21,32)20-12-9-10-19(16-20)22(23(29)30)25(13-6-4-7-14-25)18-27-24(31)33-3/h9-10,12,16,21-22,32H,4-8,11,13-15,17-18H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyMLQFARFDFDLYAT-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.10
Rot. Bonds8

About 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetic acid

2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetic acid (PubChem CID 67147216) has the molecular formula C26H40N2O5 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetic acid
PubChem CID67147216
Molecular FormulaC26H40N2O5
Molecular Weight460.62 g/mol
Exact Mass460.29
IUPAC Name2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetic acid
SMILESCOC(=O)NCC1(C(C(=O)O)c2cccc(C3(O)CCCCC3CN(C)C)c2)CCCCC1
InChIInChI=1S/C26H40N2O5/c1-28(2)17-21-11-5-8-15-26(21,32)20-12-9-10-19(16-20)22(23(29)30)25(13-6-4-7-14-25)18-27-24(31)33-3/h9-10,12,16,21-22,32H,4-8,11,13-15,17-18H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyMLQFARFDFDLYAT-UHFFFAOYSA-N
XLogP4.10
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetic acid (CID 67147216) is 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetic acid is COC(=O)NCC1(C(C(=O)O)c2cccc(C3(O)CCCCC3CN(C)C)c2)CCCCC1.
What is the InChIKey of 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The InChIKey is MLQFARFDFDLYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O5/c1-28(2)17-21-11-5-8-15-26(21,32)20-12-9-10-19(16-20)22(23(29)30)25(13-6-4-7-14-25)18-27-24(31)33-3/h9-10,12,16,21-22,32H,4-8,11,13-15,17-18H2,1-3H3,(H,27,31)(H,29,30).
What are the key properties of 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetic acid?
2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetic acid has a molecular weight of 460.62 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 67147216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).