tert-butyl N-[cyclopentyl-(6-formyl-5-methoxy-1H-benzimidazol-2-yl)methyl]carbamate

C20H27N3O4 — CID 130405254

IUPACtert-butyl N-[cyclopentyl-(6-formyl-5-methoxy-1H-benzimidazol-2-yl)methyl]carbamate
SMILESCOc1cc2nc(C(NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2cc1C=O
InChIInChI=1S/C20H27N3O4/c1-20(2,3)27-19(25)23-17(12-7-5-6-8-12)18-21-14-9-13(11-24)16(26-4)10-15(14)22-18/h9-12,17H,5-8H2,1-4H3,(H,21,22)(H,23,25)
InChIKeyXPHNTOLCLHFYSZ-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.14
Rot. Bonds5

About tert-butyl N-[cyclopentyl-(6-formyl-5-methoxy-1H-benzimidazol-2-yl)methyl]carbamate

tert-butyl N-[cyclopentyl-(6-formyl-5-methoxy-1H-benzimidazol-2-yl)methyl]carbamate (PubChem CID 130405254) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl N-[cyclopentyl-(6-formyl-5-methoxy-1H-benzimidazol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[cyclopentyl-(6-formyl-5-methoxy-1H-benzimidazol-2-yl)methyl]carbamate
PubChem CID130405254
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nametert-butyl N-[cyclopentyl-(6-formyl-5-methoxy-1H-benzimidazol-2-yl)methyl]carbamate
SMILESCOc1cc2nc(C(NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2cc1C=O
InChIInChI=1S/C20H27N3O4/c1-20(2,3)27-19(25)23-17(12-7-5-6-8-12)18-21-14-9-13(11-24)16(26-4)10-15(14)22-18/h9-12,17H,5-8H2,1-4H3,(H,21,22)(H,23,25)
InChIKeyXPHNTOLCLHFYSZ-UHFFFAOYSA-N
XLogP4.14
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[cyclopentyl-(6-formyl-5-methoxy-1H-benzimidazol-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[cyclopentyl-(6-formyl-5-methoxy-1H-benzimidazol-2-yl)methyl]carbamate (CID 130405254) is tert-butyl N-[cyclopentyl-(6-formyl-5-methoxy-1H-benzimidazol-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[cyclopentyl-(6-formyl-5-methoxy-1H-benzimidazol-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[cyclopentyl-(6-formyl-5-methoxy-1H-benzimidazol-2-yl)methyl]carbamate is COc1cc2nc(C(NC(=O)OC(C)(C)C)C3CCCC3)[nH]c2cc1C=O.
What is the InChIKey of tert-butyl N-[cyclopentyl-(6-formyl-5-methoxy-1H-benzimidazol-2-yl)methyl]carbamate?
The InChIKey is XPHNTOLCLHFYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-20(2,3)27-19(25)23-17(12-7-5-6-8-12)18-21-14-9-13(11-24)16(26-4)10-15(14)22-18/h9-12,17H,5-8H2,1-4H3,(H,21,22)(H,23,25).
What are the key properties of tert-butyl N-[cyclopentyl-(6-formyl-5-methoxy-1H-benzimidazol-2-yl)methyl]carbamate?
tert-butyl N-[cyclopentyl-(6-formyl-5-methoxy-1H-benzimidazol-2-yl)methyl]carbamate has a molecular weight of 373.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[cyclopentyl-(6-formyl-5-methoxy-1H-benzimidazol-2-yl)methyl]carbamate is sourced from PubChem (CID 130405254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).