ethyl 2-[4-[[6-(2-aminoethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate

C25H34N6O3 — CID 70336287

IUPACethyl 2-[4-[[6-(2-aminoethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(Nc2nc3ccc(CCN)cc3n2Cc2nc(C)ccc2O)CC1
InChIInChI=1S/C25H34N6O3/c1-3-34-24(33)16-30-12-9-19(10-13-30)28-25-29-20-6-5-18(8-11-26)14-22(20)31(25)15-21-23(32)7-4-17(2)27-21/h4-7,14,19,32H,3,8-13,15-16,26H2,1-2H3,(H,28,29)
InChIKeyXHOGFVJRUMFMQD-UHFFFAOYSA-N
MW466.59 g/mol
LogP2.43
Rot. Bonds9

About ethyl 2-[4-[[6-(2-aminoethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate

ethyl 2-[4-[[6-(2-aminoethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate (PubChem CID 70336287) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is ethyl 2-[4-[[6-(2-aminoethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[6-(2-aminoethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate
PubChem CID70336287
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Nameethyl 2-[4-[[6-(2-aminoethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(Nc2nc3ccc(CCN)cc3n2Cc2nc(C)ccc2O)CC1
InChIInChI=1S/C25H34N6O3/c1-3-34-24(33)16-30-12-9-19(10-13-30)28-25-29-20-6-5-18(8-11-26)14-22(20)31(25)15-21-23(32)7-4-17(2)27-21/h4-7,14,19,32H,3,8-13,15-16,26H2,1-2H3,(H,28,29)
InChIKeyXHOGFVJRUMFMQD-UHFFFAOYSA-N
XLogP2.43
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[6-(2-aminoethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[6-(2-aminoethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate (CID 70336287) is ethyl 2-[4-[[6-(2-aminoethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[6-(2-aminoethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[6-(2-aminoethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(Nc2nc3ccc(CCN)cc3n2Cc2nc(C)ccc2O)CC1.
What is the InChIKey of ethyl 2-[4-[[6-(2-aminoethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate?
The InChIKey is XHOGFVJRUMFMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-3-34-24(33)16-30-12-9-19(10-13-30)28-25-29-20-6-5-18(8-11-26)14-22(20)31(25)15-21-23(32)7-4-17(2)27-21/h4-7,14,19,32H,3,8-13,15-16,26H2,1-2H3,(H,28,29).
What are the key properties of ethyl 2-[4-[[6-(2-aminoethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate?
ethyl 2-[4-[[6-(2-aminoethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate has a molecular weight of 466.59 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[6-(2-aminoethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate is sourced from PubChem (CID 70336287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).