ethyl 2-[4-[4-amino-5-(3,4-dimethoxyphenyl)-2-hydroxypentoxy]phenyl]-1H-imidazole-5-carboxylate

C25H31N3O6 — CID 70391876

IUPACethyl 2-[4-[4-amino-5-(3,4-dimethoxyphenyl)-2-hydroxypentoxy]phenyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(OCC(O)CC(N)Cc3ccc(OC)c(OC)c3)cc2)[nH]1
InChIInChI=1S/C25H31N3O6/c1-4-33-25(30)21-14-27-24(28-21)17-6-8-20(9-7-17)34-15-19(29)13-18(26)11-16-5-10-22(31-2)23(12-16)32-3/h5-10,12,14,18-19,29H,4,11,13,15,26H2,1-3H3,(H,27,28)
InChIKeyVGPMFTUEWRWNPV-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.97
Rot. Bonds12

About ethyl 2-[4-[4-amino-5-(3,4-dimethoxyphenyl)-2-hydroxypentoxy]phenyl]-1H-imidazole-5-carboxylate

ethyl 2-[4-[4-amino-5-(3,4-dimethoxyphenyl)-2-hydroxypentoxy]phenyl]-1H-imidazole-5-carboxylate (PubChem CID 70391876) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl 2-[4-[4-amino-5-(3,4-dimethoxyphenyl)-2-hydroxypentoxy]phenyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[4-amino-5-(3,4-dimethoxyphenyl)-2-hydroxypentoxy]phenyl]-1H-imidazole-5-carboxylate
PubChem CID70391876
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Nameethyl 2-[4-[4-amino-5-(3,4-dimethoxyphenyl)-2-hydroxypentoxy]phenyl]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(OCC(O)CC(N)Cc3ccc(OC)c(OC)c3)cc2)[nH]1
InChIInChI=1S/C25H31N3O6/c1-4-33-25(30)21-14-27-24(28-21)17-6-8-20(9-7-17)34-15-19(29)13-18(26)11-16-5-10-22(31-2)23(12-16)32-3/h5-10,12,14,18-19,29H,4,11,13,15,26H2,1-3H3,(H,27,28)
InChIKeyVGPMFTUEWRWNPV-UHFFFAOYSA-N
XLogP2.97
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-amino-5-(3,4-dimethoxyphenyl)-2-hydroxypentoxy]phenyl]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[4-amino-5-(3,4-dimethoxyphenyl)-2-hydroxypentoxy]phenyl]-1H-imidazole-5-carboxylate (CID 70391876) is ethyl 2-[4-[4-amino-5-(3,4-dimethoxyphenyl)-2-hydroxypentoxy]phenyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[4-amino-5-(3,4-dimethoxyphenyl)-2-hydroxypentoxy]phenyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[4-amino-5-(3,4-dimethoxyphenyl)-2-hydroxypentoxy]phenyl]-1H-imidazole-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(OCC(O)CC(N)Cc3ccc(OC)c(OC)c3)cc2)[nH]1.
What is the InChIKey of ethyl 2-[4-[4-amino-5-(3,4-dimethoxyphenyl)-2-hydroxypentoxy]phenyl]-1H-imidazole-5-carboxylate?
The InChIKey is VGPMFTUEWRWNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-4-33-25(30)21-14-27-24(28-21)17-6-8-20(9-7-17)34-15-19(29)13-18(26)11-16-5-10-22(31-2)23(12-16)32-3/h5-10,12,14,18-19,29H,4,11,13,15,26H2,1-3H3,(H,27,28).
What are the key properties of ethyl 2-[4-[4-amino-5-(3,4-dimethoxyphenyl)-2-hydroxypentoxy]phenyl]-1H-imidazole-5-carboxylate?
ethyl 2-[4-[4-amino-5-(3,4-dimethoxyphenyl)-2-hydroxypentoxy]phenyl]-1H-imidazole-5-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 2.97, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-amino-5-(3,4-dimethoxyphenyl)-2-hydroxypentoxy]phenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 70391876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).