N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide

C28H31N3O3 — CID 17007057

IUPACN-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
SMILESCOc1ccc(OCCCCn2c(CNC(=O)c3ccc(C)cc3C)nc3ccccc32)cc1
InChIInChI=1S/C28H31N3O3/c1-20-10-15-24(21(2)18-20)28(32)29-19-27-30-25-8-4-5-9-26(25)31(27)16-6-7-17-34-23-13-11-22(33-3)12-14-23/h4-5,8-15,18H,6-7,16-17,19H2,1-3H3,(H,29,32)
InChIKeyTUBUVYJKNWNKSB-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.45
Rot. Bonds10

About N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide

N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide (PubChem CID 17007057) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
PubChem CID17007057
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
SMILESCOc1ccc(OCCCCn2c(CNC(=O)c3ccc(C)cc3C)nc3ccccc32)cc1
InChIInChI=1S/C28H31N3O3/c1-20-10-15-24(21(2)18-20)28(32)29-19-27-30-25-8-4-5-9-26(25)31(27)16-6-7-17-34-23-13-11-22(33-3)12-14-23/h4-5,8-15,18H,6-7,16-17,19H2,1-3H3,(H,29,32)
InChIKeyTUBUVYJKNWNKSB-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

2,4-dimethyl-N-[[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007092
N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
CID 17007056
N-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
CID 17007029
N-[2-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide
CID 16976414
2-methoxy-N-[[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007722
2,4-dimethyl-N-[[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17006996
N-[[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
CID 17006993
N-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
CID 17006891
2,4-dimethyl-N-[(1-nonylbenzimidazol-2-yl)methyl]benzamide
CID 17006948
N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide
CID 17007684
2-methyl-N-[[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17006889
N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
CID 17007021

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide (CID 17007057) is N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide is COc1ccc(OCCCCn2c(CNC(=O)c3ccc(C)cc3C)nc3ccccc32)cc1.
What is the InChIKey of N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide?
The InChIKey is TUBUVYJKNWNKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-20-10-15-24(21(2)18-20)28(32)29-19-27-30-25-8-4-5-9-26(25)31(27)16-6-7-17-34-23-13-11-22(33-3)12-14-23/h4-5,8-15,18H,6-7,16-17,19H2,1-3H3,(H,29,32).
What are the key properties of N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide?
N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide 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-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 17007057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).