methyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate

C28H37N3O6 — CID 10142330

IUPACmethyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate
SMILESCOCC(=O)N(C)CCCn1c(-c2ccc(OC)cc2)nc2ccc(OCCCCCC(=O)OC)cc21
InChIInChI=1S/C28H37N3O6/c1-30(26(32)20-34-2)16-8-17-31-25-19-23(37-18-7-5-6-9-27(33)36-4)14-15-24(25)29-28(31)21-10-12-22(35-3)13-11-21/h10-15,19H,5-9,16-18,20H2,1-4H3
InChIKeyPZUFVSVYRGHSRY-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.32
Rot. Bonds15

About methyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate

methyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate (PubChem CID 10142330) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is methyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate
PubChem CID10142330
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Namemethyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate
SMILESCOCC(=O)N(C)CCCn1c(-c2ccc(OC)cc2)nc2ccc(OCCCCCC(=O)OC)cc21
InChIInChI=1S/C28H37N3O6/c1-30(26(32)20-34-2)16-8-17-31-25-19-23(37-18-7-5-6-9-27(33)36-4)14-15-24(25)29-28(31)21-10-12-22(35-3)13-11-21/h10-15,19H,5-9,16-18,20H2,1-4H3
InChIKeyPZUFVSVYRGHSRY-UHFFFAOYSA-N
XLogP4.32
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.32
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 methyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate?
The IUPAC name of methyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate (CID 10142330) is methyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate is COCC(=O)N(C)CCCn1c(-c2ccc(OC)cc2)nc2ccc(OCCCCCC(=O)OC)cc21.
What is the InChIKey of methyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate?
The InChIKey is PZUFVSVYRGHSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-30(26(32)20-34-2)16-8-17-31-25-19-23(37-18-7-5-6-9-27(33)36-4)14-15-24(25)29-28(31)21-10-12-22(35-3)13-11-21/h10-15,19H,5-9,16-18,20H2,1-4H3.
What are the key properties of methyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate?
methyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate has a molecular weight of 511.62 g/mol, XLogP of 4.32, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[3-[(2-methoxyacetyl)-methylamino]propyl]-2-(4-methoxyphenyl)benzimidazol-5-yl]oxyhexanoate is sourced from PubChem (CID 10142330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).