N-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide

C27H35N3O3 — CID 16981893

IUPACN-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
SMILESCCc1ccc(OCCCCn2c(CCCNC(=O)C3CCCO3)nc3ccccc32)cc1
InChIInChI=1S/C27H35N3O3/c1-2-21-13-15-22(16-14-21)32-19-6-5-18-30-24-10-4-3-9-23(24)29-26(30)12-7-17-28-27(31)25-11-8-20-33-25/h3-4,9-10,13-16,25H,2,5-8,11-12,17-20H2,1H3,(H,28,31)
InChIKeyADIVRURRWXJCKB-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.69
Rot. Bonds12

About N-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide

N-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide (PubChem CID 16981893) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
PubChem CID16981893
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC NameN-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
SMILESCCc1ccc(OCCCCn2c(CCCNC(=O)C3CCCO3)nc3ccccc32)cc1
InChIInChI=1S/C27H35N3O3/c1-2-21-13-15-22(16-14-21)32-19-6-5-18-30-24-10-4-3-9-23(24)29-26(30)12-7-17-28-27(31)25-11-8-20-33-25/h3-4,9-10,13-16,25H,2,5-8,11-12,17-20H2,1H3,(H,28,31)
InChIKeyADIVRURRWXJCKB-UHFFFAOYSA-N
XLogP4.69
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.69
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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Related Compounds

N-[3-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 16981841
N-[3-(1-undecylbenzimidazol-2-yl)propyl]oxolane-2-carboxamide
CID 16981785
N-[3-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 16981874
N-[5-[1-(2-phenoxyethyl)benzimidazol-2-yl]pentyl]oxolane-2-carboxamide
CID 16994501
N-[2-[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
CID 16975415
N-[5-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide
CID 16994547
N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 16981827
N-[3-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 16981845
N-[2-(1-hexadecylbenzimidazol-2-yl)ethyl]oxolane-2-carboxamide
CID 16975315
N-[2-(1-dodecylbenzimidazol-2-yl)ethyl]oxolane-2-carboxamide
CID 16975314
N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]oxolane-2-carboxamide
CID 16974101
N-[3-(1-methylbenzimidazol-2-yl)propyl]oxolane-2-carboxamide
CID 16981769

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide (CID 16981893) is N-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide is CCc1ccc(OCCCCn2c(CCCNC(=O)C3CCCO3)nc3ccccc32)cc1.
What is the InChIKey of N-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide?
The InChIKey is ADIVRURRWXJCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-2-21-13-15-22(16-14-21)32-19-6-5-18-30-24-10-4-3-9-23(24)29-26(30)12-7-17-28-27(31)25-11-8-20-33-25/h3-4,9-10,13-16,25H,2,5-8,11-12,17-20H2,1H3,(H,28,31).
What are the key properties of N-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide?
N-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 4.69, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide is sourced from PubChem (CID 16981893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).