N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide

C30H35N3O2 — CID 17007372

IUPACN-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
SMILESCCC(C)c1ccc(OCCCCn2c(CNC(=O)c3cccc(C)c3)nc3ccccc32)cc1
InChIInChI=1S/C30H35N3O2/c1-4-23(3)24-14-16-26(17-15-24)35-19-8-7-18-33-28-13-6-5-12-27(28)32-29(33)21-31-30(34)25-11-9-10-22(2)20-25/h5-6,9-17,20,23H,4,7-8,18-19,21H2,1-3H3,(H,31,34)
InChIKeyOJDUJAGTWNGANB-UHFFFAOYSA-N
MW469.63 g/mol
LogP6.65
Rot. Bonds11

About N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide

N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide (PubChem CID 17007372) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
PubChem CID17007372
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC NameN-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
SMILESCCC(C)c1ccc(OCCCCn2c(CNC(=O)c3cccc(C)c3)nc3ccccc32)cc1
InChIInChI=1S/C30H35N3O2/c1-4-23(3)24-14-16-26(17-15-24)35-19-8-7-18-33-28-13-6-5-12-27(28)32-29(33)21-31-30(34)25-11-9-10-22(2)20-25/h5-6,9-17,20,23H,4,7-8,18-19,21H2,1-3H3,(H,31,34)
InChIKeyOJDUJAGTWNGANB-UHFFFAOYSA-N
XLogP6.65
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.65
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-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methoxybenzamide
CID 17008803
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
3-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008119
N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-methoxybenzamide
CID 17007958
N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide
CID 17008460
N-[[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007335
3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008145
3-methoxy-N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17008013
4-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009209
3-methyl-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16983204
N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-ethylbutanamide
CID 17006414

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide (CID 17007372) is N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide is CCC(C)c1ccc(OCCCCn2c(CNC(=O)c3cccc(C)c3)nc3ccccc32)cc1.
What is the InChIKey of N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide?
The InChIKey is OJDUJAGTWNGANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-4-23(3)24-14-16-26(17-15-24)35-19-8-7-18-33-28-13-6-5-12-27(28)32-29(33)21-31-30(34)25-11-9-10-22(2)20-25/h5-6,9-17,20,23H,4,7-8,18-19,21H2,1-3H3,(H,31,34).
What are the key properties of N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide?
N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide has a molecular weight of 469.63 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 17007372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).