methyl 2-amino-1-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanoyl]amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylate

C37H44N6O10 — CID 157161944

IUPACmethyl 2-amino-1-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanoyl]amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCCOc1ccc(C(=O)CCC(=O)Nc2nc3cc(C(=O)OC)ccc3n2CCOC)cc1OC.COCCn1c(N)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H29N3O7.C12H15N3O3/c1-5-35-21-10-7-16(15-22(21)33-3)20(29)9-11-23(30)27-25-26-18-14-17(24(31)34-4)6-8-19(18)28(25)12-13-32-2;1-17-6-5-15-10-4-3-8(11(16)18-2)7-9(10)14-12(15)13/h6-8,10,14-15H,5,9,11-13H2,1-4H3,(H,26,27,30);3-4,7H,5-6H2,1-2H3,(H2,13,14)
InChIKeyAMMCGTDSOJBBEL-UHFFFAOYSA-N
MW732.79 g/mol
LogP4.53
Rot. Bonds16

About methyl 2-amino-1-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanoyl]amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-amino-1-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanoyl]amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 157161944) has the molecular formula C37H44N6O10 and a molecular weight of 732.79 g/mol. Its IUPAC name is methyl 2-amino-1-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanoyl]amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-1-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanoyl]amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID157161944
Molecular FormulaC37H44N6O10
Molecular Weight732.79 g/mol
Exact Mass732.31
IUPAC Namemethyl 2-amino-1-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanoyl]amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCCOc1ccc(C(=O)CCC(=O)Nc2nc3cc(C(=O)OC)ccc3n2CCOC)cc1OC.COCCn1c(N)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H29N3O7.C12H15N3O3/c1-5-35-21-10-7-16(15-22(21)33-3)20(29)9-11-23(30)27-25-26-18-14-17(24(31)34-4)6-8-19(18)28(25)12-13-32-2;1-17-6-5-15-10-4-3-8(11(16)18-2)7-9(10)14-12(15)13/h6-8,10,14-15H,5,9,11-13H2,1-4H3,(H,26,27,30);3-4,7H,5-6H2,1-2H3,(H2,13,14)
InChIKeyAMMCGTDSOJBBEL-UHFFFAOYSA-N
XLogP4.53
TPSA197.35 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.79
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze methyl 2-amino-1-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanoyl]amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-1-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanoyl]amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-amino-1-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanoyl]amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 157161944) is methyl 2-amino-1-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanoyl]amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-amino-1-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanoyl]amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-amino-1-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanoyl]amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylate is CCOc1ccc(C(=O)CCC(=O)Nc2nc3cc(C(=O)OC)ccc3n2CCOC)cc1OC.COCCn1c(N)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-amino-1-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanoyl]amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is AMMCGTDSOJBBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O7.C12H15N3O3/c1-5-35-21-10-7-16(15-22(21)33-3)20(29)9-11-23(30)27-25-26-18-14-17(24(31)34-4)6-8-19(18)28(25)12-13-32-2;1-17-6-5-15-10-4-3-8(11(16)18-2)7-9(10)14-12(15)13/h6-8,10,14-15H,5,9,11-13H2,1-4H3,(H,26,27,30);3-4,7H,5-6H2,1-2H3,(H2,13,14).
What are the key properties of methyl 2-amino-1-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanoyl]amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
methyl 2-amino-1-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanoyl]amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 732.79 g/mol, XLogP of 4.53, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-1-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-(4-ethoxy-3-methoxyphenyl)-4-oxobutanoyl]amino]-1-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 157161944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).