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

C26H35ClN4O — CID 11340020

IUPAC6-tert-butyl-2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-1H-benzimidazole
SMILESCN1CCCN(CCCOc2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)cc2Cl)CC1
InChIInChI=1S/C26H35ClN4O/c1-26(2,3)20-8-9-22-23(18-20)29-25(28-22)19-7-10-24(21(27)17-19)32-16-6-13-31-12-5-11-30(4)14-15-31/h7-10,17-18H,5-6,11-16H2,1-4H3,(H,28,29)
InChIKeyLNGZQOILOUVGME-UHFFFAOYSA-N
MW455.05 g/mol
LogP5.59
Rot. Bonds6

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

6-tert-butyl-2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-1H-benzimidazole (PubChem CID 11340020) has the molecular formula C26H35ClN4O and a molecular weight of 455.05 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-tert-butyl-2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-1H-benzimidazole
PubChem CID11340020
Molecular FormulaC26H35ClN4O
Molecular Weight455.05 g/mol
Exact Mass454.25
IUPAC Name6-tert-butyl-2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-1H-benzimidazole
SMILESCN1CCCN(CCCOc2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)cc2Cl)CC1
InChIInChI=1S/C26H35ClN4O/c1-26(2,3)20-8-9-22-23(18-20)29-25(28-22)19-7-10-24(21(27)17-19)32-16-6-13-31-12-5-11-30(4)14-15-31/h7-10,17-18H,5-6,11-16H2,1-4H3,(H,28,29)
InChIKeyLNGZQOILOUVGME-UHFFFAOYSA-N
XLogP5.59
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.05
LogP ≤ 55.59
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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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 6-tert-butyl-2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-1H-benzimidazole (CID 11340020) is 6-tert-butyl-2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-tert-butyl-2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 6-tert-butyl-2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-1H-benzimidazole is CN1CCCN(CCCOc2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)cc2Cl)CC1.
What is the InChIKey of 6-tert-butyl-2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-1H-benzimidazole?
The InChIKey is LNGZQOILOUVGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O/c1-26(2,3)20-8-9-22-23(18-20)29-25(28-22)19-7-10-24(21(27)17-19)32-16-6-13-31-12-5-11-30(4)14-15-31/h7-10,17-18H,5-6,11-16H2,1-4H3,(H,28,29).
What are the key properties of 6-tert-butyl-2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-1H-benzimidazole?
6-tert-butyl-2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-1H-benzimidazole has a molecular weight of 455.05 g/mol, XLogP of 5.59, 6 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-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 11340020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).