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

C29H33N3O3 — CID 17009723

IUPACN-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)c2nc3ccccc3n2CCCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C29H33N3O3/c1-20-11-12-21(2)27(19-20)35-18-8-7-17-32-26-10-6-5-9-25(26)31-28(32)22(3)30-29(33)23-13-15-24(34-4)16-14-23/h5-6,9-16,19,22H,7-8,17-18H2,1-4H3,(H,30,33)
InChIKeyUIAYDUGSHFRKBG-UHFFFAOYSA-N
MW471.60 g/mol
LogP6.01
Rot. Bonds10

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

N-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide (PubChem CID 17009723) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
PubChem CID17009723
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC NameN-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)c2nc3ccccc3n2CCCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C29H33N3O3/c1-20-11-12-21(2)27(19-20)35-18-8-7-17-32-26-10-6-5-9-25(26)31-28(32)22(3)30-29(33)23-13-15-24(34-4)16-14-23/h5-6,9-16,19,22H,7-8,17-18H2,1-4H3,(H,30,33)
InChIKeyUIAYDUGSHFRKBG-UHFFFAOYSA-N
XLogP6.01
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.01
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

4-methoxy-N-[1-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009690
N-[1-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16967268
N-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16967274
N-[1-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 17009823
4-methoxy-N-[1-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009725
4-methoxy-N-[1-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009703
N-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009735
4-bromo-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009411
N-[1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967407
3,4,5-trimethoxy-N-[1-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17009880
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009740
N-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]cyclopropanecarboxamide
CID 16969723

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide (CID 17009723) is N-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C)c2nc3ccccc3n2CCCCOc2cc(C)ccc2C)cc1.
What is the InChIKey of N-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide?
The InChIKey is UIAYDUGSHFRKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-20-11-12-21(2)27(19-20)35-18-8-7-17-32-26-10-6-5-9-25(26)31-28(32)22(3)30-29(33)23-13-15-24(34-4)16-14-23/h5-6,9-16,19,22H,7-8,17-18H2,1-4H3,(H,30,33).
What are the key properties of N-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide?
N-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide has a molecular weight of 471.60 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[4-(2,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 17009723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).