ethyl 1-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylate

C52H64N8O8 — CID 139081444

IUPACethyl 1-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(N3CCOCC3)cc1)n2CCN1CCOCC1.CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N3CCOCC3)cc1)n2CCN1CCOCC1
InChIInChI=1S/2C26H32N4O4/c2*1-2-34-26(31)21-5-8-24-23(19-21)27-25(30(24)10-9-28-11-15-32-16-12-28)20-3-6-22(7-4-20)29-13-17-33-18-14-29/h2*3-8,19H,2,9-18H2,1H3
InChIKeySLEZLLSJCJTCBS-UHFFFAOYSA-N
MW929.13 g/mol
LogP6.10
Rot. Bonds14

About ethyl 1-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylate

ethyl 1-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylate (PubChem CID 139081444) has the molecular formula C52H64N8O8 and a molecular weight of 929.13 g/mol. Its IUPAC name is ethyl 1-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylate
PubChem CID139081444
Molecular FormulaC52H64N8O8
Molecular Weight929.13 g/mol
Exact Mass928.48
IUPAC Nameethyl 1-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc(N3CCOCC3)cc1)n2CCN1CCOCC1.CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N3CCOCC3)cc1)n2CCN1CCOCC1
InChIInChI=1S/2C26H32N4O4/c2*1-2-34-26(31)21-5-8-24-23(19-21)27-25(30(24)10-9-28-11-15-32-16-12-28)20-3-6-22(7-4-20)29-13-17-33-18-14-29/h2*3-8,19H,2,9-18H2,1H3
InChIKeySLEZLLSJCJTCBS-UHFFFAOYSA-N
XLogP6.10
TPSA138.12 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.13
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-ethyl-2-methyl-1H-benzimidazole-5-carboxylate
CID 690728
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
Ethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate;iodide
CID 2835800
2-(9-Ethyl-9H-carbazol-3-yl)-1-(2-methoxyethyl)-1H-benzimidazole-5-carboxylic acid
CID 74762651
6-Ethoxycarbonyl-3-ethyl-1-(2-hydroxy-ethyl)-2-methyl-3H-benzoimidazol-1-ium
CID 654505
3-benzyl-5-(ethoxycarbonyl)-1-ethyl-2-methyl-1H-3,1-benzimidazol-3-ium perchlorate
CID 2876122
Ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate
CID 3089089
6-Ethoxycarbonyl-1,3-diethyl-2-[2-(methyl-phenyl-amino)-vinyl]-3H-benzoimidazol-1-ium
CID 5719373
Ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide
CID 45488444
Methyl 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazole-4-carboxylate
CID 56595549
ethyl 3-(N-[2-(2-oxo-2-phenylmethoxyethyl)-1-[[4-[N'-(2-oxo-2-phenylmethoxyethyl)carbamimidoyl]phenyl]methyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-8-carbonyl]anilino)propanoate
CID 168297842
Methyl 2-[3-[4-(1-aminocyclobutyl)phenyl]-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-2-yl]benzoate
CID 71138092

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylate (CID 139081444) is ethyl 1-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N3CCOCC3)cc1)n2CCN1CCOCC1.CCOC(=O)c1ccc2c(c1)nc(-c1ccc(N3CCOCC3)cc1)n2CCN1CCOCC1.
What is the InChIKey of ethyl 1-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylate?
The InChIKey is SLEZLLSJCJTCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H32N4O4/c2*1-2-34-26(31)21-5-8-24-23(19-21)27-25(30(24)10-9-28-11-15-32-16-12-28)20-3-6-22(7-4-20)29-13-17-33-18-14-29/h2*3-8,19H,2,9-18H2,1H3.
What are the key properties of ethyl 1-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylate?
ethyl 1-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylate has a molecular weight of 929.13 g/mol, XLogP of 6.10, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-morpholin-4-ylethyl)-2-(4-morpholin-4-ylphenyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 139081444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).