[3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate

C29H46N2O5 — CID 67146419

IUPAC[3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
SMILESCN(C)C[C@H]1CCCC[C@@]1(O)c1cccc(OC(=O)CC2(CNC(=O)OC(C)(C)C)CCCCC2)c1
InChIInChI=1S/C29H46N2O5/c1-27(2,3)36-26(33)30-21-28(15-8-6-9-16-28)19-25(32)35-24-14-11-13-22(18-24)29(34)17-10-7-12-23(29)20-31(4)5/h11,13-14,18,23,34H,6-10,12,15-17,19-21H2,1-5H3,(H,30,33)/t23-,29-/m1/s1
InChIKeyYWXWBNLXGAYITN-RNWIMVQKSA-N
MW502.70 g/mol
LogP5.40
Rot. Bonds8

About [3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate

[3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate (PubChem CID 67146419) has the molecular formula C29H46N2O5 and a molecular weight of 502.70 g/mol. Its IUPAC name is [3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate.

Molecular Properties

Compound Name[3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
PubChem CID67146419
Molecular FormulaC29H46N2O5
Molecular Weight502.70 g/mol
Exact Mass502.34
IUPAC Name[3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
SMILESCN(C)C[C@H]1CCCC[C@@]1(O)c1cccc(OC(=O)CC2(CNC(=O)OC(C)(C)C)CCCCC2)c1
InChIInChI=1S/C29H46N2O5/c1-27(2,3)36-26(33)30-21-28(15-8-6-9-16-28)19-25(32)35-24-14-11-13-22(18-24)29(34)17-10-7-12-23(29)20-31(4)5/h11,13-14,18,23,34H,6-10,12,15-17,19-21H2,1-5H3,(H,30,33)/t23-,29-/m1/s1
InChIKeyYWXWBNLXGAYITN-RNWIMVQKSA-N
XLogP5.40
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate?
The IUPAC name of [3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate (CID 67146419) is [3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate.
What is the SMILES notation for [3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate?
The canonical SMILES for [3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate is CN(C)C[C@H]1CCCC[C@@]1(O)c1cccc(OC(=O)CC2(CNC(=O)OC(C)(C)C)CCCCC2)c1.
What is the InChIKey of [3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate?
The InChIKey is YWXWBNLXGAYITN-RNWIMVQKSA-N. The full InChI is InChI=1S/C29H46N2O5/c1-27(2,3)36-26(33)30-21-28(15-8-6-9-16-28)19-25(32)35-24-14-11-13-22(18-24)29(34)17-10-7-12-23(29)20-31(4)5/h11,13-14,18,23,34H,6-10,12,15-17,19-21H2,1-5H3,(H,30,33)/t23-,29-/m1/s1.
What are the key properties of [3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate?
[3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate has a molecular weight of 502.70 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 67146419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).