N-[3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide

C22H24BrN3O2 — CID 16981804

IUPACN-[3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
SMILESO=C(NCCCc1nc2ccccc2n1Cc1ccc(Br)cc1)C1CCCO1
InChIInChI=1S/C22H24BrN3O2/c23-17-11-9-16(10-12-17)15-26-19-6-2-1-5-18(19)25-21(26)8-3-13-24-22(27)20-7-4-14-28-20/h1-2,5-6,9-12,20H,3-4,7-8,13-15H2,(H,24,27)
InChIKeyMJODAACIGKNGFM-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.07
Rot. Bonds7

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

N-[3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide (PubChem CID 16981804) has the molecular formula C22H24BrN3O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is N-[3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
PubChem CID16981804
Molecular FormulaC22H24BrN3O2
Molecular Weight442.36 g/mol
Exact Mass441.11
IUPAC NameN-[3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
SMILESO=C(NCCCc1nc2ccccc2n1Cc1ccc(Br)cc1)C1CCCO1
InChIInChI=1S/C22H24BrN3O2/c23-17-11-9-16(10-12-17)15-26-19-6-2-1-5-18(19)25-21(26)8-3-13-24-22(27)20-7-4-14-28-20/h1-2,5-6,9-12,20H,3-4,7-8,13-15H2,(H,24,27)
InChIKeyMJODAACIGKNGFM-UHFFFAOYSA-N
XLogP4.07
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide
CID 16994487
N-[5-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]pentyl]oxolane-2-carboxamide
CID 16994482
N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 16981794
N-[3-(1-methylbenzimidazol-2-yl)propyl]oxolane-2-carboxamide
CID 16981769
N-[3-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 16981912
N-[3-(1-undecylbenzimidazol-2-yl)propyl]oxolane-2-carboxamide
CID 16981785
N-[3-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 16981893
N-[3-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 16981841
N-[3-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]propyl]cyclopropanecarboxamide
CID 16981643
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-[3-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 16981845

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide (CID 16981804) is N-[3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide is O=C(NCCCc1nc2ccccc2n1Cc1ccc(Br)cc1)C1CCCO1.
What is the InChIKey of N-[3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide?
The InChIKey is MJODAACIGKNGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O2/c23-17-11-9-16(10-12-17)15-26-19-6-2-1-5-18(19)25-21(26)8-3-13-24-22(27)20-7-4-14-28-20/h1-2,5-6,9-12,20H,3-4,7-8,13-15H2,(H,24,27).
What are the key properties of N-[3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide?
N-[3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide has a molecular weight of 442.36 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide is sourced from PubChem (CID 16981804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).