ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate

C45H57N7O6 — CID 71311005

IUPACethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1c(CN(Cc2nc3ccccc3n2CCCCC(=O)OCC)Cc2nc3ccccc3n2CCCCC(=O)OCC)nc2ccccc21
InChIInChI=1S/C45H57N7O6/c1-4-56-43(53)25-13-16-28-50-37-22-10-7-19-34(37)46-40(50)31-49(32-41-47-35-20-8-11-23-38(35)51(41)29-17-14-26-44(54)57-5-2)33-42-48-36-21-9-12-24-39(36)52(42)30-18-15-27-45(55)58-6-3/h7-12,19-24H,4-6,13-18,25-33H2,1-3H3
InChIKeyRWKPMARHPVSMQT-UHFFFAOYSA-N
MW791.99 g/mol
LogP8.14
Rot. Bonds24

About ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate

ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate (PubChem CID 71311005) has the molecular formula C45H57N7O6 and a molecular weight of 791.99 g/mol. Its IUPAC name is ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate
PubChem CID71311005
Molecular FormulaC45H57N7O6
Molecular Weight791.99 g/mol
Exact Mass791.44
IUPAC Nameethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1c(CN(Cc2nc3ccccc3n2CCCCC(=O)OCC)Cc2nc3ccccc3n2CCCCC(=O)OCC)nc2ccccc21
InChIInChI=1S/C45H57N7O6/c1-4-56-43(53)25-13-16-28-50-37-22-10-7-19-34(37)46-40(50)31-49(32-41-47-35-20-8-11-23-38(35)51(41)29-17-14-26-44(54)57-5-2)33-42-48-36-21-9-12-24-39(36)52(42)30-18-15-27-45(55)58-6-3/h7-12,19-24H,4-6,13-18,25-33H2,1-3H3
InChIKeyRWKPMARHPVSMQT-UHFFFAOYSA-N
XLogP8.14
TPSA135.60 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.99
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride
CID 162330589
ethyl 4-[2-(fluoromethyl)benzimidazol-1-yl]butanoate
CID 155778339
ethyl 4-(1-propylbenzimidazol-2-yl)butanoate
CID 79754222
ethyl 4-(2-phenylbenzimidazol-1-yl)butanoate
CID 155778333
ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate
CID 155778353
3-[2-(diethylaminomethyl)benzimidazol-1-yl]propanoic acid
CID 82310964
3-[2-[(dipropylamino)methyl]benzimidazol-1-yl]propan-1-ol
CID 82311798
ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate
CID 64577778
1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one
CID 139073818
2-[2-[(dipropylamino)methyl]benzimidazol-1-yl]ethanol
CID 82311619
4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate
CID 23551461
ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate
CID 84571450

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate?
The IUPAC name of ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate (CID 71311005) is ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate.
What is the SMILES notation for ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate?
The canonical SMILES for ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate is CCOC(=O)CCCCn1c(CN(Cc2nc3ccccc3n2CCCCC(=O)OCC)Cc2nc3ccccc3n2CCCCC(=O)OCC)nc2ccccc21.
What is the InChIKey of ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate?
The InChIKey is RWKPMARHPVSMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N7O6/c1-4-56-43(53)25-13-16-28-50-37-22-10-7-19-34(37)46-40(50)31-49(32-41-47-35-20-8-11-23-38(35)51(41)29-17-14-26-44(54)57-5-2)33-42-48-36-21-9-12-24-39(36)52(42)30-18-15-27-45(55)58-6-3/h7-12,19-24H,4-6,13-18,25-33H2,1-3H3.
What are the key properties of ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate?
ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate has a molecular weight of 791.99 g/mol, XLogP of 8.14, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate is sourced from PubChem (CID 71311005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).