ethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate

C33H33N5O3 — CID 71762344

IUPACethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(N=C(N)N)cc1
InChIInChI=1S/C33H33N5O3/c1-3-41-31(39)33(26-12-8-5-9-13-26)29(24-14-18-27(19-15-24)36-32(34)35)38(22-23-10-6-4-7-11-23)30(37-33)25-16-20-28(40-2)21-17-25/h4-21,29H,3,22H2,1-2H3,(H4,34,35,36)/t29-,33-/m1/s1
InChIKeyKRSQFLXFWNNLMR-CYTLCNBWSA-N
MW547.66 g/mol
LogP5.06
Rot. Bonds9

About ethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate

ethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate (PubChem CID 71762344) has the molecular formula C33H33N5O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is ethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
PubChem CID71762344
Molecular FormulaC33H33N5O3
Molecular Weight547.66 g/mol
Exact Mass547.26
IUPAC Nameethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(N=C(N)N)cc1
InChIInChI=1S/C33H33N5O3/c1-3-41-31(39)33(26-12-8-5-9-13-26)29(24-14-18-27(19-15-24)36-32(34)35)38(22-23-10-6-4-7-11-23)30(37-33)25-16-20-28(40-2)21-17-25/h4-21,29H,3,22H2,1-2H3,(H4,34,35,36)/t29-,33-/m1/s1
InChIKeyKRSQFLXFWNNLMR-CYTLCNBWSA-N
XLogP5.06
TPSA115.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate (CID 71762344) is ethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate is CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(N=C(N)N)cc1.
What is the InChIKey of ethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
The InChIKey is KRSQFLXFWNNLMR-CYTLCNBWSA-N. The full InChI is InChI=1S/C33H33N5O3/c1-3-41-31(39)33(26-12-8-5-9-13-26)29(24-14-18-27(19-15-24)36-32(34)35)38(22-23-10-6-4-7-11-23)30(37-33)25-16-20-28(40-2)21-17-25/h4-21,29H,3,22H2,1-2H3,(H4,34,35,36)/t29-,33-/m1/s1.
What are the key properties of ethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate?
ethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate has a molecular weight of 547.66 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 71762344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).