methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate

C33H39N5O3 — CID 58217254

IUPACmethyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate
SMILESCOCCCn1c(-c2cccc3nc(NCCc4ccccc4)n(CCC(C)C)c23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C33H39N5O3/c1-23(2)17-20-38-30-26(12-8-13-27(30)36-33(38)34-18-16-24-10-6-5-7-11-24)31-35-28-22-25(32(39)41-4)14-15-29(28)37(31)19-9-21-40-3/h5-8,10-15,22-23H,9,16-21H2,1-4H3,(H,34,36)
InChIKeyXQEAPYPJUXHOMT-UHFFFAOYSA-N
MW553.71 g/mol
LogP6.58
Rot. Bonds13

About methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate

methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate (PubChem CID 58217254) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate
PubChem CID58217254
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC Namemethyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate
SMILESCOCCCn1c(-c2cccc3nc(NCCc4ccccc4)n(CCC(C)C)c23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C33H39N5O3/c1-23(2)17-20-38-30-26(12-8-13-27(30)36-33(38)34-18-16-24-10-6-5-7-11-24)31-35-28-22-25(32(39)41-4)14-15-29(28)37(31)19-9-21-40-3/h5-8,10-15,22-23H,9,16-21H2,1-4H3,(H,34,36)
InChIKeyXQEAPYPJUXHOMT-UHFFFAOYSA-N
XLogP6.58
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 56.58
H-Bond Donors ≤ 51
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 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate (CID 58217254) is methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate is COCCCn1c(-c2cccc3nc(NCCc4ccccc4)n(CCC(C)C)c23)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The InChIKey is XQEAPYPJUXHOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-23(2)17-20-38-30-26(12-8-13-27(30)36-33(38)34-18-16-24-10-6-5-7-11-24)31-35-28-22-25(32(39)41-4)14-15-29(28)37(31)19-9-21-40-3/h5-8,10-15,22-23H,9,16-21H2,1-4H3,(H,34,36).
What are the key properties of methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate?
methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate has a molecular weight of 553.71 g/mol, XLogP of 6.58, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 58217254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).