ethyl 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate

C34H43N5O4 — CID 59833397

IUPACethyl 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate
SMILESCCOC(=O)CC1CN(CCCNc2nc3c(C)cc(C)cc3n2Cc2nc(C)ccc2OCc2ccccc2)CCO1
InChIInChI=1S/C34H43N5O4/c1-5-41-32(40)20-28-21-38(16-17-42-28)15-9-14-35-34-37-33-25(3)18-24(2)19-30(33)39(34)22-29-31(13-12-26(4)36-29)43-23-27-10-7-6-8-11-27/h6-8,10-13,18-19,28H,5,9,14-17,20-23H2,1-4H3,(H,35,37)
InChIKeyFBTQXVBMUYWXRK-UHFFFAOYSA-N
MW585.75 g/mol
LogP5.44
Rot. Bonds13

About ethyl 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate

ethyl 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate (PubChem CID 59833397) has the molecular formula C34H43N5O4 and a molecular weight of 585.75 g/mol. Its IUPAC name is ethyl 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate
PubChem CID59833397
Molecular FormulaC34H43N5O4
Molecular Weight585.75 g/mol
Exact Mass585.33
IUPAC Nameethyl 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate
SMILESCCOC(=O)CC1CN(CCCNc2nc3c(C)cc(C)cc3n2Cc2nc(C)ccc2OCc2ccccc2)CCO1
InChIInChI=1S/C34H43N5O4/c1-5-41-32(40)20-28-21-38(16-17-42-28)15-9-14-35-34-37-33-25(3)18-24(2)19-30(33)39(34)22-29-31(13-12-26(4)36-29)43-23-27-10-7-6-8-11-27/h6-8,10-13,18-19,28H,5,9,14-17,20-23H2,1-4H3,(H,35,37)
InChIKeyFBTQXVBMUYWXRK-UHFFFAOYSA-N
XLogP5.44
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 ethyl 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate (CID 59833397) is ethyl 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate is CCOC(=O)CC1CN(CCCNc2nc3c(C)cc(C)cc3n2Cc2nc(C)ccc2OCc2ccccc2)CCO1.
What is the InChIKey of ethyl 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate?
The InChIKey is FBTQXVBMUYWXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O4/c1-5-41-32(40)20-28-21-38(16-17-42-28)15-9-14-35-34-37-33-25(3)18-24(2)19-30(33)39(34)22-29-31(13-12-26(4)36-29)43-23-27-10-7-6-8-11-27/h6-8,10-13,18-19,28H,5,9,14-17,20-23H2,1-4H3,(H,35,37).
What are the key properties of ethyl 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate?
ethyl 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate has a molecular weight of 585.75 g/mol, XLogP of 5.44, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[[4,6-dimethyl-1-[(6-methyl-3-phenylmethoxy-2-pyridinyl)methyl]benzimidazol-2-yl]amino]propyl]morpholin-2-yl]acetate is sourced from PubChem (CID 59833397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).