2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate

C25H31N5O4 — CID 10183371

IUPAC2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
SMILESCOCCOC(=O)c1ccc2c(c1)ncn2-c1cccc(N2CCN(CC(=O)N(C)C)CC2)c1
InChIInChI=1S/C25H31N5O4/c1-27(2)24(31)17-28-9-11-29(12-10-28)20-5-4-6-21(16-20)30-18-26-22-15-19(7-8-23(22)30)25(32)34-14-13-33-3/h4-8,15-16,18H,9-14,17H2,1-3H3
InChIKeyBAFUJSMBTQEQCP-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.04
Rot. Bonds8

About 2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate

2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate (PubChem CID 10183371) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
PubChem CID10183371
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
SMILESCOCCOC(=O)c1ccc2c(c1)ncn2-c1cccc(N2CCN(CC(=O)N(C)C)CC2)c1
InChIInChI=1S/C25H31N5O4/c1-27(2)24(31)17-28-9-11-29(12-10-28)20-5-4-6-21(16-20)30-18-26-22-15-19(7-8-23(22)30)25(32)34-14-13-33-3/h4-8,15-16,18H,9-14,17H2,1-3H3
InChIKeyBAFUJSMBTQEQCP-UHFFFAOYSA-N
XLogP2.04
TPSA80.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate?
The IUPAC name of 2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate (CID 10183371) is 2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate is COCCOC(=O)c1ccc2c(c1)ncn2-c1cccc(N2CCN(CC(=O)N(C)C)CC2)c1.
What is the InChIKey of 2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate?
The InChIKey is BAFUJSMBTQEQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-27(2)24(31)17-28-9-11-29(12-10-28)20-5-4-6-21(16-20)30-18-26-22-15-19(7-8-23(22)30)25(32)34-14-13-33-3/h4-8,15-16,18H,9-14,17H2,1-3H3.
What are the key properties of 2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate?
2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 10183371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).