ethyl 2-[4-[(2R)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate

C25H31N3O6 — CID 18606631

IUPACethyl 2-[4-[(2R)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(OC[C@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)[nH]1
InChIInChI=1S/C25H31N3O6/c1-4-33-25(30)21-15-27-24(28-21)18-6-8-20(9-7-18)34-16-19(29)14-26-12-11-17-5-10-22(31-2)23(13-17)32-3/h5-10,13,15,19,26,29H,4,11-12,14,16H2,1-3H3,(H,27,28)/t19-/m1/s1
InChIKeyCYHRVHJKPSJOGI-LJQANCHMSA-N
MW469.54 g/mol
LogP2.84
Rot. Bonds13

About ethyl 2-[4-[(2R)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate

ethyl 2-[4-[(2R)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate (PubChem CID 18606631) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl 2-[4-[(2R)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(2R)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate
PubChem CID18606631
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Nameethyl 2-[4-[(2R)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(OC[C@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)[nH]1
InChIInChI=1S/C25H31N3O6/c1-4-33-25(30)21-15-27-24(28-21)18-6-8-20(9-7-18)34-16-19(29)14-26-12-11-17-5-10-22(31-2)23(13-17)32-3/h5-10,13,15,19,26,29H,4,11-12,14,16H2,1-3H3,(H,27,28)/t19-/m1/s1
InChIKeyCYHRVHJKPSJOGI-LJQANCHMSA-N
XLogP2.84
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2R)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[(2R)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate (CID 18606631) is ethyl 2-[4-[(2R)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(2R)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[(2R)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(OC[C@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)[nH]1.
What is the InChIKey of ethyl 2-[4-[(2R)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate?
The InChIKey is CYHRVHJKPSJOGI-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-4-33-25(30)21-15-27-24(28-21)18-6-8-20(9-7-18)34-16-19(29)14-26-12-11-17-5-10-22(31-2)23(13-17)32-3/h5-10,13,15,19,26,29H,4,11-12,14,16H2,1-3H3,(H,27,28)/t19-/m1/s1.
What are the key properties of ethyl 2-[4-[(2R)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate?
ethyl 2-[4-[(2R)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 2.84, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2R)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 18606631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).