N-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide

C27H29N3O3 — CID 17006891

IUPACN-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
SMILESCOc1cccc(OCCCCn2c(CNC(=O)c3ccccc3C)nc3ccccc32)c1
InChIInChI=1S/C27H29N3O3/c1-20-10-3-4-13-23(20)27(31)28-19-26-29-24-14-5-6-15-25(24)30(26)16-7-8-17-33-22-12-9-11-21(18-22)32-2/h3-6,9-15,18H,7-8,16-17,19H2,1-2H3,(H,28,31)
InChIKeySDEPRYBDWANRJI-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.14
Rot. Bonds10

About N-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide

N-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide (PubChem CID 17006891) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
PubChem CID17006891
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
SMILESCOc1cccc(OCCCCn2c(CNC(=O)c3ccccc3C)nc3ccccc32)c1
InChIInChI=1S/C27H29N3O3/c1-20-10-3-4-13-23(20)27(31)28-19-26-29-24-14-5-6-15-25(24)30(26)16-7-8-17-33-22-12-9-11-21(18-22)32-2/h3-6,9-15,18H,7-8,16-17,19H2,1-2H3,(H,28,31)
InChIKeySDEPRYBDWANRJI-UHFFFAOYSA-N
XLogP5.14
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.14
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-methyl-N-[[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17006889
N-[[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
CID 17006880
N-[[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2,4-dimethylbenzamide
CID 17007057
N-[1-[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967575
3,4,5-trimethoxy-N-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17008633
N-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]thiophene-2-carboxamide
CID 16973840
4-methoxy-N-[[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008749
2-fluoro-N-[[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007843
N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methoxybenzamide
CID 17007684
N-[[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
CID 17006888
2-methoxy-N-[[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007722
2,4-dimethyl-N-[[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007092

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide (CID 17006891) is N-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide is COc1cccc(OCCCCn2c(CNC(=O)c3ccccc3C)nc3ccccc32)c1.
What is the InChIKey of N-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide?
The InChIKey is SDEPRYBDWANRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-20-10-3-4-13-23(20)27(31)28-19-26-29-24-14-5-6-15-25(24)30(26)16-7-8-17-33-22-12-9-11-21(18-22)32-2/h3-6,9-15,18H,7-8,16-17,19H2,1-2H3,(H,28,31).
What are the key properties of N-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide?
N-[[1-[4-(3-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide has a molecular weight of 443.55 g/mol, XLogP of 5.14, 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-methoxyphenoxy)butyl]benzimidazol-2-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 17006891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).