2-(2-ethoxycarbonylphenoxy)ethyl 2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

C28H32N8O5 — CID 18537772

IUPAC2-(2-ethoxycarbonylphenoxy)ethyl 2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
SMILESCCOC(=O)c1ccccc1OCCOC(=O)N1CCc2nc(C(C)c3nc4ccc(N=C(N)N)cc4[nH]3)[nH]c2C1
InChIInChI=1S/C28H32N8O5/c1-3-39-26(37)18-6-4-5-7-23(18)40-12-13-41-28(38)36-11-10-20-22(15-36)35-25(33-20)16(2)24-32-19-9-8-17(31-27(29)30)14-21(19)34-24/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,32,34)(H,33,35)(H4,29,30,31)
InChIKeyNOATXBJOKHAECC-UHFFFAOYSA-N
MW560.62 g/mol
LogP3.09
Rot. Bonds9

About 2-(2-ethoxycarbonylphenoxy)ethyl 2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

2-(2-ethoxycarbonylphenoxy)ethyl 2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 18537772) has the molecular formula C28H32N8O5 and a molecular weight of 560.62 g/mol. Its IUPAC name is 2-(2-ethoxycarbonylphenoxy)ethyl 2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Name2-(2-ethoxycarbonylphenoxy)ethyl 2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
PubChem CID18537772
Molecular FormulaC28H32N8O5
Molecular Weight560.62 g/mol
Exact Mass560.25
IUPAC Name2-(2-ethoxycarbonylphenoxy)ethyl 2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
SMILESCCOC(=O)c1ccccc1OCCOC(=O)N1CCc2nc(C(C)c3nc4ccc(N=C(N)N)cc4[nH]3)[nH]c2C1
InChIInChI=1S/C28H32N8O5/c1-3-39-26(37)18-6-4-5-7-23(18)40-12-13-41-28(38)36-11-10-20-22(15-36)35-25(33-20)16(2)24-32-19-9-8-17(31-27(29)30)14-21(19)34-24/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,32,34)(H,33,35)(H4,29,30,31)
InChIKeyNOATXBJOKHAECC-UHFFFAOYSA-N
XLogP3.09
TPSA186.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(2-ethoxycarbonylphenoxy)ethyl 2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of 2-(2-ethoxycarbonylphenoxy)ethyl 2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (CID 18537772) is 2-(2-ethoxycarbonylphenoxy)ethyl 2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for 2-(2-ethoxycarbonylphenoxy)ethyl 2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for 2-(2-ethoxycarbonylphenoxy)ethyl 2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is CCOC(=O)c1ccccc1OCCOC(=O)N1CCc2nc(C(C)c3nc4ccc(N=C(N)N)cc4[nH]3)[nH]c2C1.
What is the InChIKey of 2-(2-ethoxycarbonylphenoxy)ethyl 2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is NOATXBJOKHAECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O5/c1-3-39-26(37)18-6-4-5-7-23(18)40-12-13-41-28(38)36-11-10-20-22(15-36)35-25(33-20)16(2)24-32-19-9-8-17(31-27(29)30)14-21(19)34-24/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,32,34)(H,33,35)(H4,29,30,31).
What are the key properties of 2-(2-ethoxycarbonylphenoxy)ethyl 2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
2-(2-ethoxycarbonylphenoxy)ethyl 2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 560.62 g/mol, XLogP of 3.09, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxycarbonylphenoxy)ethyl 2-[1-[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 18537772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).