ethyl 2-[bis[1-(1H-benzimidazol-2-yl)ethyl]amino]acetate

C22H25N5O2 — CID 91045884

IUPACethyl 2-[bis[1-(1H-benzimidazol-2-yl)ethyl]amino]acetate
SMILESCCOC(=O)CN(C(C)c1nc2ccccc2[nH]1)C(C)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H25N5O2/c1-4-29-20(28)13-27(14(2)21-23-16-9-5-6-10-17(16)24-21)15(3)22-25-18-11-7-8-12-19(18)26-22/h5-12,14-15H,4,13H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyPKZIHJNBVUDDNM-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.13
Rot. Bonds7

About ethyl 2-[bis[1-(1H-benzimidazol-2-yl)ethyl]amino]acetate

ethyl 2-[bis[1-(1H-benzimidazol-2-yl)ethyl]amino]acetate (PubChem CID 91045884) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is ethyl 2-[bis[1-(1H-benzimidazol-2-yl)ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[bis[1-(1H-benzimidazol-2-yl)ethyl]amino]acetate
PubChem CID91045884
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Nameethyl 2-[bis[1-(1H-benzimidazol-2-yl)ethyl]amino]acetate
SMILESCCOC(=O)CN(C(C)c1nc2ccccc2[nH]1)C(C)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H25N5O2/c1-4-29-20(28)13-27(14(2)21-23-16-9-5-6-10-17(16)24-21)15(3)22-25-18-11-7-8-12-19(18)26-22/h5-12,14-15H,4,13H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyPKZIHJNBVUDDNM-UHFFFAOYSA-N
XLogP4.13
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Tris(2-benzimidazolylmethyl)amine
CID 623893
1,4-Bis(2-benzimidazolyl)butane
CID 200005
ethyl 2-(1H-1,3-benzodiazol-2-yl)acetate
CID 308071
2,2'-(Propane-1,3-diyl)bis(1H-benzimidazole)
CID 242973
1H-Benzimidazole-1-acetic acid, 2-methyl-, ethyl ester
CID 761836
2-Morpholin-4-ylmethyl-1H-benzoimidazole
CID 825322
methyl 1H-1,3-benzodiazole-2-carboxylate
CID 576526
2-[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]acetic acid
CID 15956450
ethyl 2-[[2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]acetyl]amino]acetate
CID 16810437
Ethyl 2-{[3,4-dihydropyrazino[1,2-A][1,3]benzimidazol-2(1H)-ylcarbothioyl]amino}acetate
CID 16193768
Benzimidazol-2-yl(3-morpholin-4-ylpropyl)amine
CID 666288
N-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-amine
CID 1938673

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis[1-(1H-benzimidazol-2-yl)ethyl]amino]acetate?
The IUPAC name of ethyl 2-[bis[1-(1H-benzimidazol-2-yl)ethyl]amino]acetate (CID 91045884) is ethyl 2-[bis[1-(1H-benzimidazol-2-yl)ethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[bis[1-(1H-benzimidazol-2-yl)ethyl]amino]acetate?
The canonical SMILES for ethyl 2-[bis[1-(1H-benzimidazol-2-yl)ethyl]amino]acetate is CCOC(=O)CN(C(C)c1nc2ccccc2[nH]1)C(C)c1nc2ccccc2[nH]1.
What is the InChIKey of ethyl 2-[bis[1-(1H-benzimidazol-2-yl)ethyl]amino]acetate?
The InChIKey is PKZIHJNBVUDDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-4-29-20(28)13-27(14(2)21-23-16-9-5-6-10-17(16)24-21)15(3)22-25-18-11-7-8-12-19(18)26-22/h5-12,14-15H,4,13H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of ethyl 2-[bis[1-(1H-benzimidazol-2-yl)ethyl]amino]acetate?
ethyl 2-[bis[1-(1H-benzimidazol-2-yl)ethyl]amino]acetate has a molecular weight of 391.48 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis[1-(1H-benzimidazol-2-yl)ethyl]amino]acetate is sourced from PubChem (CID 91045884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).