N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide

C28H31N3O3 — CID 17007684

IUPACN-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1nc2ccccc2n1CCCCOc1cc(C)cc(C)c1
InChIInChI=1S/C28H31N3O3/c1-20-16-21(2)18-22(17-20)34-15-9-8-14-31-25-12-6-5-11-24(25)30-27(31)19-29-28(32)23-10-4-7-13-26(23)33-3/h4-7,10-13,16-18H,8-9,14-15,19H2,1-3H3,(H,29,32)
InChIKeyKUDWQRQSEGGDPE-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.45
Rot. Bonds10

About N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide

N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide (PubChem CID 17007684) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide
PubChem CID17007684
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1nc2ccccc2n1CCCCOc1cc(C)cc(C)c1
InChIInChI=1S/C28H31N3O3/c1-20-16-21(2)18-22(17-20)34-15-9-8-14-31-25-12-6-5-11-24(25)30-27(31)19-29-28(32)23-10-4-7-13-26(23)33-3/h4-7,10-13,16-18H,8-9,14-15,19H2,1-3H3,(H,29,32)
InChIKeyKUDWQRQSEGGDPE-UHFFFAOYSA-N
XLogP5.45
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.45
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

2-methoxy-N-[[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007722
N-[[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide
CID 17007688
N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
CID 17007057
2-methoxy-N-[[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
CID 17007646
N-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide
CID 17008426
2-methyl-N-[[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17006889
2-methoxy-N-[(1-propylbenzimidazol-2-yl)methyl]benzamide
CID 17007570
N-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
CID 17006891
N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylpropanamide
CID 17006302
2,4-dimethyl-N-[[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007092
2-fluoro-N-[[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007843
2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007678

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide (CID 17007684) is N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1nc2ccccc2n1CCCCOc1cc(C)cc(C)c1.
What is the InChIKey of N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide?
The InChIKey is KUDWQRQSEGGDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-20-16-21(2)18-22(17-20)34-15-9-8-14-31-25-12-6-5-11-24(25)30-27(31)19-29-28(32)23-10-4-7-13-26(23)33-3/h4-7,10-13,16-18H,8-9,14-15,19H2,1-3H3,(H,29,32).
What are the key properties of N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide?
N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide has a molecular weight of 457.57 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 17007684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).