3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide

C27H28BrN3O2 — CID 17008145

IUPAC3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
SMILESCC(C)c1ccc(OCCCn2c(CNC(=O)c3cccc(Br)c3)nc3ccccc32)cc1
InChIInChI=1S/C27H28BrN3O2/c1-19(2)20-11-13-23(14-12-20)33-16-6-15-31-25-10-4-3-9-24(25)30-26(31)18-29-27(32)21-7-5-8-22(28)17-21/h3-5,7-14,17,19H,6,15-16,18H2,1-2H3,(H,29,32)
InChIKeyNRQAFQRFNIFDPD-UHFFFAOYSA-N
MW506.44 g/mol
LogP6.32
Rot. Bonds9

About 3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide

3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide (PubChem CID 17008145) has the molecular formula C27H28BrN3O2 and a molecular weight of 506.44 g/mol. Its IUPAC name is 3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
PubChem CID17008145
Molecular FormulaC27H28BrN3O2
Molecular Weight506.44 g/mol
Exact Mass505.14
IUPAC Name3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
SMILESCC(C)c1ccc(OCCCn2c(CNC(=O)c3cccc(Br)c3)nc3ccccc32)cc1
InChIInChI=1S/C27H28BrN3O2/c1-19(2)20-11-13-23(14-12-20)33-16-6-15-31-25-10-4-3-9-24(25)30-26(31)18-29-27(32)21-7-5-8-22(28)17-21/h3-5,7-14,17,19H,6,15-16,18H2,1-2H3,(H,29,32)
InChIKeyNRQAFQRFNIFDPD-UHFFFAOYSA-N
XLogP6.32
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 56.32
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

3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008118
3-bromo-N-[3-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16983393
3-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008119
3-bromo-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983366
3-methoxy-N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17008013
3-bromo-N-[[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17008170
4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008922
N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide
CID 16965650
3-chloro-N-[[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008310
3-bromo-N-[[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]methyl]benzamide
CID 17008150
N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007372
4-bromo-N-[2-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977526

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide (CID 17008145) is 3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide is CC(C)c1ccc(OCCCn2c(CNC(=O)c3cccc(Br)c3)nc3ccccc32)cc1.
What is the InChIKey of 3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?
The InChIKey is NRQAFQRFNIFDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O2/c1-19(2)20-11-13-23(14-12-20)33-16-6-15-31-25-10-4-3-9-24(25)30-26(31)18-29-27(32)21-7-5-8-22(28)17-21/h3-5,7-14,17,19H,6,15-16,18H2,1-2H3,(H,29,32).
What are the key properties of 3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?
3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide has a molecular weight of 506.44 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 17008145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).