6-tert-butyl-2-[3-[4-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole

C27H38N4O — CID 59812223

IUPAC6-tert-butyl-2-[3-[4-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole
SMILESCN1CCCN(CCCCOc2cccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)c2)CC1
InChIInChI=1S/C27H38N4O/c1-27(2,3)22-11-12-24-25(20-22)29-26(28-24)21-9-7-10-23(19-21)32-18-6-5-14-31-15-8-13-30(4)16-17-31/h7,9-12,19-20H,5-6,8,13-18H2,1-4H3,(H,28,29)
InChIKeyHZBLUKOLSHDOPE-UHFFFAOYSA-N
MW434.63 g/mol
LogP5.32
Rot. Bonds7

About 6-tert-butyl-2-[3-[4-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole

6-tert-butyl-2-[3-[4-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole (PubChem CID 59812223) has the molecular formula C27H38N4O and a molecular weight of 434.63 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-[4-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-tert-butyl-2-[3-[4-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole
PubChem CID59812223
Molecular FormulaC27H38N4O
Molecular Weight434.63 g/mol
Exact Mass434.30
IUPAC Name6-tert-butyl-2-[3-[4-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole
SMILESCN1CCCN(CCCCOc2cccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)c2)CC1
InChIInChI=1S/C27H38N4O/c1-27(2,3)22-11-12-24-25(20-22)29-26(28-24)21-9-7-10-23(19-21)32-18-6-5-14-31-15-8-13-30(4)16-17-31/h7,9-12,19-20H,5-6,8,13-18H2,1-4H3,(H,28,29)
InChIKeyHZBLUKOLSHDOPE-UHFFFAOYSA-N
XLogP5.32
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.63
LogP ≤ 55.32
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

6-tert-butyl-2-[4-[3-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole
CID 11373913
2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 166963203
6-tert-butyl-2-[4-[3-(4-methylpiperazin-1-yl)butoxy]phenyl]-1H-benzimidazole
CID 11304713
4-[3-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid
CID 177246360
2-(3-butoxyphenyl)-6-methoxy-1H-benzimidazole
CID 110538781
N-(3-aminopropyl)-4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanamide
CID 130330206
2-[4-(3-piperidin-1-ylpropoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 11538128
1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine
CID 2232435
2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
CID 11269144
1-methyl-4-(5-phenoxypentyl)piperazine
CID 10515643
[3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine
CID 43253676
2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4-methyl-1H-benzimidazole
CID 59812222

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[3-[4-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 6-tert-butyl-2-[3-[4-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole (CID 59812223) is 6-tert-butyl-2-[3-[4-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-tert-butyl-2-[3-[4-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 6-tert-butyl-2-[3-[4-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole is CN1CCCN(CCCCOc2cccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)c2)CC1.
What is the InChIKey of 6-tert-butyl-2-[3-[4-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole?
The InChIKey is HZBLUKOLSHDOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O/c1-27(2,3)22-11-12-24-25(20-22)29-26(28-24)21-9-7-10-23(19-21)32-18-6-5-14-31-15-8-13-30(4)16-17-31/h7,9-12,19-20H,5-6,8,13-18H2,1-4H3,(H,28,29).
What are the key properties of 6-tert-butyl-2-[3-[4-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole?
6-tert-butyl-2-[3-[4-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole has a molecular weight of 434.63 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[3-[4-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 59812223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).