butyl 4-(5-methoxy-3-methyl-2-oxo-1H-benzimidazol-4-yl)piperidine-1-carboxylate

C19H27N3O4 — CID 172797764

IUPACbutyl 4-(5-methoxy-3-methyl-2-oxo-1H-benzimidazol-4-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2c(OC)ccc3[nH]c(=O)n(C)c23)CC1
InChIInChI=1S/C19H27N3O4/c1-4-5-12-26-19(24)22-10-8-13(9-11-22)16-15(25-3)7-6-14-17(16)21(2)18(23)20-14/h6-7,13H,4-5,8-12H2,1-3H3,(H,20,23)
InChIKeyQLDNVYWGYKXJPJ-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.99
Rot. Bonds5

About butyl 4-(5-methoxy-3-methyl-2-oxo-1H-benzimidazol-4-yl)piperidine-1-carboxylate

butyl 4-(5-methoxy-3-methyl-2-oxo-1H-benzimidazol-4-yl)piperidine-1-carboxylate (PubChem CID 172797764) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is butyl 4-(5-methoxy-3-methyl-2-oxo-1H-benzimidazol-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(5-methoxy-3-methyl-2-oxo-1H-benzimidazol-4-yl)piperidine-1-carboxylate
PubChem CID172797764
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Namebutyl 4-(5-methoxy-3-methyl-2-oxo-1H-benzimidazol-4-yl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2c(OC)ccc3[nH]c(=O)n(C)c23)CC1
InChIInChI=1S/C19H27N3O4/c1-4-5-12-26-19(24)22-10-8-13(9-11-22)16-15(25-3)7-6-14-17(16)21(2)18(23)20-14/h6-7,13H,4-5,8-12H2,1-3H3,(H,20,23)
InChIKeyQLDNVYWGYKXJPJ-UHFFFAOYSA-N
XLogP2.99
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 butyl 4-(5-methoxy-3-methyl-2-oxo-1H-benzimidazol-4-yl)piperidine-1-carboxylate?
The IUPAC name of butyl 4-(5-methoxy-3-methyl-2-oxo-1H-benzimidazol-4-yl)piperidine-1-carboxylate (CID 172797764) is butyl 4-(5-methoxy-3-methyl-2-oxo-1H-benzimidazol-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-(5-methoxy-3-methyl-2-oxo-1H-benzimidazol-4-yl)piperidine-1-carboxylate?
The canonical SMILES for butyl 4-(5-methoxy-3-methyl-2-oxo-1H-benzimidazol-4-yl)piperidine-1-carboxylate is CCCCOC(=O)N1CCC(c2c(OC)ccc3[nH]c(=O)n(C)c23)CC1.
What is the InChIKey of butyl 4-(5-methoxy-3-methyl-2-oxo-1H-benzimidazol-4-yl)piperidine-1-carboxylate?
The InChIKey is QLDNVYWGYKXJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-4-5-12-26-19(24)22-10-8-13(9-11-22)16-15(25-3)7-6-14-17(16)21(2)18(23)20-14/h6-7,13H,4-5,8-12H2,1-3H3,(H,20,23).
What are the key properties of butyl 4-(5-methoxy-3-methyl-2-oxo-1H-benzimidazol-4-yl)piperidine-1-carboxylate?
butyl 4-(5-methoxy-3-methyl-2-oxo-1H-benzimidazol-4-yl)piperidine-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(5-methoxy-3-methyl-2-oxo-1H-benzimidazol-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 172797764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).