N-methoxy-N-methyl-3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxamide

C29H29N3O2 — CID 20738538

IUPACN-methoxy-N-methyl-3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxamide
SMILESCON(C)C(=O)C1CCc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C1
InChIInChI=1S/C29H29N3O2/c1-31(34-2)28(33)22-18-19-26-27(20-22)32(21-30-26)29(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,21-22H,18-20H2,1-2H3
InChIKeyNWEWNAJQMUCWIS-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.85
Rot. Bonds6

About N-methoxy-N-methyl-3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxamide

N-methoxy-N-methyl-3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxamide (PubChem CID 20738538) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-methoxy-N-methyl-3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-methoxy-N-methyl-3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxamide
PubChem CID20738538
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC NameN-methoxy-N-methyl-3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxamide
SMILESCON(C)C(=O)C1CCc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C1
InChIInChI=1S/C29H29N3O2/c1-31(34-2)28(33)22-18-19-26-27(20-22)32(21-30-26)29(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,21-22H,18-20H2,1-2H3
InChIKeyNWEWNAJQMUCWIS-UHFFFAOYSA-N
XLogP4.85
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-N-methyl-3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxamide?
The IUPAC name of N-methoxy-N-methyl-3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxamide (CID 20738538) is N-methoxy-N-methyl-3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxamide.
What is the SMILES notation for N-methoxy-N-methyl-3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxamide?
The canonical SMILES for N-methoxy-N-methyl-3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxamide is CON(C)C(=O)C1CCc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C1.
What is the InChIKey of N-methoxy-N-methyl-3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxamide?
The InChIKey is NWEWNAJQMUCWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-31(34-2)28(33)22-18-19-26-27(20-22)32(21-30-26)29(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,21-22H,18-20H2,1-2H3.
What are the key properties of N-methoxy-N-methyl-3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxamide?
N-methoxy-N-methyl-3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N-methyl-3-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 20738538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).