methyl 4-[1,1-bis[[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]benzoate

C27H32N2O4 — CID 88673923

IUPACmethyl 4-[1,1-bis[[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]benzoate
SMILESCCC(N[C@H](O)Cc1ccccc1)(N[C@H](O)Cc1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H32N2O4/c1-3-27(23-16-14-22(15-17-23)26(32)33-2,28-24(30)18-20-10-6-4-7-11-20)29-25(31)19-21-12-8-5-9-13-21/h4-17,24-25,28-31H,3,18-19H2,1-2H3/t24-,25-/m1/s1
InChIKeyYPQQTISTDBNBNQ-JWQCQUIFSA-N
MW448.56 g/mol
LogP3.34
Rot. Bonds11

About methyl 4-[1,1-bis[[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]benzoate

methyl 4-[1,1-bis[[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]benzoate (PubChem CID 88673923) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is methyl 4-[1,1-bis[[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1,1-bis[[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]benzoate
PubChem CID88673923
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Namemethyl 4-[1,1-bis[[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]benzoate
SMILESCCC(N[C@H](O)Cc1ccccc1)(N[C@H](O)Cc1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H32N2O4/c1-3-27(23-16-14-22(15-17-23)26(32)33-2,28-24(30)18-20-10-6-4-7-11-20)29-25(31)19-21-12-8-5-9-13-21/h4-17,24-25,28-31H,3,18-19H2,1-2H3/t24-,25-/m1/s1
InChIKeyYPQQTISTDBNBNQ-JWQCQUIFSA-N
XLogP3.34
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1,1-bis[[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]benzoate?
The IUPAC name of methyl 4-[1,1-bis[[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]benzoate (CID 88673923) is methyl 4-[1,1-bis[[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]benzoate.
What is the SMILES notation for methyl 4-[1,1-bis[[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]benzoate?
The canonical SMILES for methyl 4-[1,1-bis[[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]benzoate is CCC(N[C@H](O)Cc1ccccc1)(N[C@H](O)Cc1ccccc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[1,1-bis[[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]benzoate?
The InChIKey is YPQQTISTDBNBNQ-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-3-27(23-16-14-22(15-17-23)26(32)33-2,28-24(30)18-20-10-6-4-7-11-20)29-25(31)19-21-12-8-5-9-13-21/h4-17,24-25,28-31H,3,18-19H2,1-2H3/t24-,25-/m1/s1.
What are the key properties of methyl 4-[1,1-bis[[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]benzoate?
methyl 4-[1,1-bis[[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]benzoate has a molecular weight of 448.56 g/mol, XLogP of 3.34, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1,1-bis[[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]benzoate is sourced from PubChem (CID 88673923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).