N-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide

C27H29N3O2 — CID 17007335

IUPACN-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
SMILESCc1cc(C)cc(OCCCn2c(CNC(=O)c3cccc(C)c3)nc3ccccc32)c1
InChIInChI=1S/C27H29N3O2/c1-19-8-6-9-22(15-19)27(31)28-18-26-29-24-10-4-5-11-25(24)30(26)12-7-13-32-23-16-20(2)14-21(3)17-23/h4-6,8-11,14-17H,7,12-13,18H2,1-3H3,(H,28,31)
InChIKeyUKQFQQYUKXNPTF-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.36
Rot. Bonds8

About N-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide

N-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide (PubChem CID 17007335) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
PubChem CID17007335
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC NameN-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
SMILESCc1cc(C)cc(OCCCn2c(CNC(=O)c3cccc(C)c3)nc3ccccc32)c1
InChIInChI=1S/C27H29N3O2/c1-19-8-6-9-22(15-19)27(31)28-18-26-29-24-10-4-5-11-25(24)30(26)12-7-13-32-23-16-20(2)14-21(3)17-23/h4-6,8-11,14-17H,7,12-13,18H2,1-3H3,(H,28,31)
InChIKeyUKQFQQYUKXNPTF-UHFFFAOYSA-N
XLogP5.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.36
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-methyl-N-[[1-(3-phenoxypropyl)benzimidazol-2-yl]methyl]benzamide
CID 17007320
3-methyl-N-[[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007362
N-[[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007329
N-[[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007322
N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007372
3,4,5-trimethoxy-N-[[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008602
N-[[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]acetamide
CID 17005993
2-methyl-N-[[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17006889
N-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide
CID 17008426
3,4-dimethoxy-N-[[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008425
3-chloro-N-[[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17008370
3-chloro-N-[[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008310

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide (CID 17007335) is N-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide is Cc1cc(C)cc(OCCCn2c(CNC(=O)c3cccc(C)c3)nc3ccccc32)c1.
What is the InChIKey of N-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide?
The InChIKey is UKQFQQYUKXNPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-19-8-6-9-22(15-19)27(31)28-18-26-29-24-10-4-5-11-25(24)30(26)12-7-13-32-23-16-20(2)14-21(3)17-23/h4-6,8-11,14-17H,7,12-13,18H2,1-3H3,(H,28,31).
What are the key properties of N-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide?
N-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide has a molecular weight of 427.55 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 17007335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).