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

C29H33N3O3 — CID 17008013

IUPAC3-methoxy-N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2nc3ccccc3n2CCCCOc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C29H33N3O3/c1-21(2)22-13-15-24(16-14-22)35-18-7-6-17-32-27-12-5-4-11-26(27)31-28(32)20-30-29(33)23-9-8-10-25(19-23)34-3/h4-5,8-16,19,21H,6-7,17-18,20H2,1-3H3,(H,30,33)
InChIKeyIAUFUEVKYOUHHT-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.96
Rot. Bonds11

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

3-methoxy-N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide (PubChem CID 17008013) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 3-methoxy-N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
PubChem CID17008013
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name3-methoxy-N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
SMILESCOc1cccc(C(=O)NCc2nc3ccccc3n2CCCCOc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C29H33N3O3/c1-21(2)22-13-15-24(16-14-22)35-18-7-6-17-32-27-12-5-4-11-26(27)31-28(32)20-30-29(33)23-9-8-10-25(19-23)34-3/h4-5,8-16,19,21H,6-7,17-18,20H2,1-3H3,(H,30,33)
InChIKeyIAUFUEVKYOUHHT-UHFFFAOYSA-N
XLogP5.96
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.96
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-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-3-methoxybenzamide
CID 17008010
N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3-methoxybenzamide
CID 17007958
3-bromo-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008145
3-chloro-N-[[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008310
N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide
CID 16965650
3-bromo-N-[[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008118
3-methoxy-N-[(1-octylbenzimidazol-2-yl)methyl]benzamide
CID 17007901
N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-4-methoxybenzamide
CID 17008803
4-methoxy-N-[2-[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976791
4-fluoro-N-[[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17008922
N-[[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-methylbenzamide
CID 17007372
3-methoxy-N-[[1-(3-phenylpropyl)benzimidazol-2-yl]methyl]benzamide
CID 17007935

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
The IUPAC name of 3-methoxy-N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide (CID 17008013) is 3-methoxy-N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
The canonical SMILES for 3-methoxy-N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide is COc1cccc(C(=O)NCc2nc3ccccc3n2CCCCOc2ccc(C(C)C)cc2)c1.
What is the InChIKey of 3-methoxy-N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
The InChIKey is IAUFUEVKYOUHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-21(2)22-13-15-24(16-14-22)35-18-7-6-17-32-27-12-5-4-11-26(27)31-28(32)20-30-29(33)23-9-8-10-25(19-23)34-3/h4-5,8-16,19,21H,6-7,17-18,20H2,1-3H3,(H,30,33).
What are the key properties of 3-methoxy-N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?
3-methoxy-N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide has a molecular weight of 471.60 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[1-[4-(4-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 17008013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).