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

C27H42N2O5 — CID 67146466

IUPAC2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid
SMILESCCOC(=O)NCC1(C(C(=O)O)c2cccc(C3(O)CCCCC3CN(C)C)c2)CCCCC1
InChIInChI=1S/C27H42N2O5/c1-4-34-25(32)28-19-26(14-7-5-8-15-26)23(24(30)31)20-11-10-13-21(17-20)27(33)16-9-6-12-22(27)18-29(2)3/h10-11,13,17,22-23,33H,4-9,12,14-16,18-19H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyFVBIWLXTBVHDMJ-UHFFFAOYSA-N
MW474.64 g/mol
LogP4.49
Rot. Bonds9

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

2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid (PubChem CID 67146466) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 g/mol. Its IUPAC name is 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid
PubChem CID67146466
Molecular FormulaC27H42N2O5
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Name2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid
SMILESCCOC(=O)NCC1(C(C(=O)O)c2cccc(C3(O)CCCCC3CN(C)C)c2)CCCCC1
InChIInChI=1S/C27H42N2O5/c1-4-34-25(32)28-19-26(14-7-5-8-15-26)23(24(30)31)20-11-10-13-21(17-20)27(33)16-9-6-12-22(27)18-29(2)3/h10-11,13,17,22-23,33H,4-9,12,14-16,18-19H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyFVBIWLXTBVHDMJ-UHFFFAOYSA-N
XLogP4.49
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.49
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-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid (CID 67146466) is 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid is CCOC(=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-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The InChIKey is FVBIWLXTBVHDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O5/c1-4-34-25(32)28-19-26(14-7-5-8-15-26)23(24(30)31)20-11-10-13-21(17-20)27(33)16-9-6-12-22(27)18-29(2)3/h10-11,13,17,22-23,33H,4-9,12,14-16,18-19H2,1-3H3,(H,28,32)(H,30,31).
What are the key properties of 2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid?
2-[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl]-2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid has a molecular weight of 474.64 g/mol, XLogP of 4.49, 9 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-[(ethoxycarbonylamino)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 67146466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).