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

C26H33N5O4 — CID 22741926

IUPAC2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)CN1CCN(c2cccc(-n3cnc4cc(C(=O)OCCN(C)C)ccc43)c2)CC1
InChIInChI=1S/C26H33N5O4/c1-4-34-25(32)18-29-10-12-30(13-11-29)21-6-5-7-22(17-21)31-19-27-23-16-20(8-9-24(23)31)26(33)35-15-14-28(2)3/h5-9,16-17,19H,4,10-15,18H2,1-3H3
InChIKeyAYUBOPKUSRAVHD-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.43
Rot. Bonds9

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

2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate (PubChem CID 22741926) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
PubChem CID22741926
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)CN1CCN(c2cccc(-n3cnc4cc(C(=O)OCCN(C)C)ccc43)c2)CC1
InChIInChI=1S/C26H33N5O4/c1-4-34-25(32)18-29-10-12-30(13-11-29)21-6-5-7-22(17-21)31-19-27-23-16-20(8-9-24(23)31)26(33)35-15-14-28(2)3/h5-9,16-17,19H,4,10-15,18H2,1-3H3
InChIKeyAYUBOPKUSRAVHD-UHFFFAOYSA-N
XLogP2.43
TPSA80.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-methoxyethyl 1-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
CID 10183371
2-hydroxyethyl 1-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
CID 22330201
2-methoxyethyl 1-[3-[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]phenyl]benzimidazole-5-carboxylate
CID 10185746
2-hydroxyethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate
CID 22330133
ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
2-methoxyethyl 1-[3-(4-ethyl-3,5-dimethylpiperazin-1-yl)phenyl]benzimidazole-5-carboxylate
CID 22330098
ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate
CID 174360988
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
ethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate
CID 139507928
butyl 4-[3-[5-(furan-3-yl)benzimidazol-1-yl]phenyl]piperazine-1-carboxylate
CID 67483581
ethyl 1-[3-[methoxy-(2-methylpyrazol-3-yl)methyl]phenyl]benzimidazole-5-carboxylate
CID 67484191
[3-[(dimethylamino)methyl]azetidin-1-yl]-[1-(3-methylphenyl)benzimidazol-5-yl]methanone
CID 136553899

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate (CID 22741926) is 2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate is CCOC(=O)CN1CCN(c2cccc(-n3cnc4cc(C(=O)OCCN(C)C)ccc43)c2)CC1.
What is the InChIKey of 2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate?
The InChIKey is AYUBOPKUSRAVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-4-34-25(32)18-29-10-12-30(13-11-29)21-6-5-7-22(17-21)31-19-27-23-16-20(8-9-24(23)31)26(33)35-15-14-28(2)3/h5-9,16-17,19H,4,10-15,18H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate?
2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 2.43, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 22741926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).