N-[5-(1H-benzimidazol-2-yl)pentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

C25H31N3O3 — CID 71825902

IUPACN-[5-(1H-benzimidazol-2-yl)pentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
SMILESCOc1ccc(C2(C(=O)NCCCCCc3nc4ccccc4[nH]3)CCOCC2)cc1
InChIInChI=1S/C25H31N3O3/c1-30-20-12-10-19(11-13-20)25(14-17-31-18-15-25)24(29)26-16-6-2-3-9-23-27-21-7-4-5-8-22(21)28-23/h4-5,7-8,10-13H,2-3,6,9,14-18H2,1H3,(H,26,29)(H,27,28)
InChIKeyVGJRDOXINCQFTD-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.15
Rot. Bonds9

About N-[5-(1H-benzimidazol-2-yl)pentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide

N-[5-(1H-benzimidazol-2-yl)pentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide (PubChem CID 71825902) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[5-(1H-benzimidazol-2-yl)pentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[5-(1H-benzimidazol-2-yl)pentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
PubChem CID71825902
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-[5-(1H-benzimidazol-2-yl)pentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
SMILESCOc1ccc(C2(C(=O)NCCCCCc3nc4ccccc4[nH]3)CCOCC2)cc1
InChIInChI=1S/C25H31N3O3/c1-30-20-12-10-19(11-13-20)25(14-17-31-18-15-25)24(29)26-16-6-2-3-9-23-27-21-7-4-5-8-22(21)28-23/h4-5,7-8,10-13H,2-3,6,9,14-18H2,1H3,(H,26,29)(H,27,28)
InChIKeyVGJRDOXINCQFTD-UHFFFAOYSA-N
XLogP4.15
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 47880329
N-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-4-phenylpiperidine-4-carboxamide
CID 118768183
4-(4-methoxyphenyl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]oxane-4-carboxamide
CID 91822927
1-amino-N-[3-(1H-benzimidazol-2-yl)propyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119838245
N-[5-(1H-benzimidazol-2-yl)pentyl]-2-methylprop-2-enamide
CID 18783633
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 19167078
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-phenyloxane-4-carboxamide
CID 71692234
methyl 6-(1H-benzimidazol-2-yl)hexanoate
CID 11265100
4-(4-fluorophenyl)-N-[2-(3-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 27456725
N-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 124862993
4-(aminomethyl)-N-(1H-benzimidazol-2-ylmethyl)oxane-4-carboxamide
CID 120939430
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(2-methoxyphenyl)methyl]urea
CID 24612830

Frequently Asked Questions

What is the IUPAC name of N-[5-(1H-benzimidazol-2-yl)pentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
The IUPAC name of N-[5-(1H-benzimidazol-2-yl)pentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide (CID 71825902) is N-[5-(1H-benzimidazol-2-yl)pentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide.
What is the SMILES notation for N-[5-(1H-benzimidazol-2-yl)pentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
The canonical SMILES for N-[5-(1H-benzimidazol-2-yl)pentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide is COc1ccc(C2(C(=O)NCCCCCc3nc4ccccc4[nH]3)CCOCC2)cc1.
What is the InChIKey of N-[5-(1H-benzimidazol-2-yl)pentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
The InChIKey is VGJRDOXINCQFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-30-20-12-10-19(11-13-20)25(14-17-31-18-15-25)24(29)26-16-6-2-3-9-23-27-21-7-4-5-8-22(21)28-23/h4-5,7-8,10-13H,2-3,6,9,14-18H2,1H3,(H,26,29)(H,27,28).
What are the key properties of N-[5-(1H-benzimidazol-2-yl)pentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide?
N-[5-(1H-benzimidazol-2-yl)pentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1H-benzimidazol-2-yl)pentyl]-4-(4-methoxyphenyl)oxane-4-carboxamide is sourced from PubChem (CID 71825902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).