N-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide

C28H31N3O2 — CID 17007029

IUPACN-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2nc3ccccc3n2CCCOc2ccc(C)c(C)c2)c(C)c1
InChIInChI=1S/C28H31N3O2/c1-19-10-13-24(22(4)16-19)28(32)29-18-27-30-25-8-5-6-9-26(25)31(27)14-7-15-33-23-12-11-20(2)21(3)17-23/h5-6,8-13,16-17H,7,14-15,18H2,1-4H3,(H,29,32)
InChIKeyIPGAFTABCAHFQB-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.67
Rot. Bonds8

About N-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide

N-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide (PubChem CID 17007029) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
PubChem CID17007029
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC NameN-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2nc3ccccc3n2CCCOc2ccc(C)c(C)c2)c(C)c1
InChIInChI=1S/C28H31N3O2/c1-19-10-13-24(22(4)16-19)28(32)29-18-27-30-25-8-5-6-9-26(25)31(27)14-7-15-33-23-12-11-20(2)21(3)17-23/h5-6,8-13,16-17H,7,14-15,18H2,1-4H3,(H,29,32)
InChIKeyIPGAFTABCAHFQB-UHFFFAOYSA-N
XLogP5.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.67
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

2,4-dimethyl-N-[[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007092
N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
CID 17007057
N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
CID 17007056
2,4-dimethyl-N-[[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17006996
N-[[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
CID 17007021
N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16975960
2,4-dimethyl-N-[(1-nonylbenzimidazol-2-yl)methyl]benzamide
CID 17006948
2-methyl-N-[[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17006889
N-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide
CID 16973816
N-[[1-[4-(3,4-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide
CID 16965643
N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
CID 16982436
N-[[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
CID 17006993

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide (CID 17007029) is N-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)NCc2nc3ccccc3n2CCCOc2ccc(C)c(C)c2)c(C)c1.
What is the InChIKey of N-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide?
The InChIKey is IPGAFTABCAHFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-19-10-13-24(22(4)16-19)28(32)29-18-27-30-25-8-5-6-9-26(25)31(27)14-7-15-33-23-12-11-20(2)21(3)17-23/h5-6,8-13,16-17H,7,14-15,18H2,1-4H3,(H,29,32).
What are the key properties of N-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide?
N-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide has a molecular weight of 441.58 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 17007029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).