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

C23H29ClN4O — CID 59812222

IUPAC2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4-methyl-1H-benzimidazole
SMILESCc1cccc2[nH]c(-c3ccc(OCCCN4CCCN(C)CC4)c(Cl)c3)nc12
InChIInChI=1S/C23H29ClN4O/c1-17-6-3-7-20-22(17)26-23(25-20)18-8-9-21(19(24)16-18)29-15-5-12-28-11-4-10-27(2)13-14-28/h3,6-9,16H,4-5,10-15H2,1-2H3,(H,25,26)
InChIKeyBHXFOAZKCRAEEO-UHFFFAOYSA-N
MW412.97 g/mol
LogP4.60
Rot. Bonds6

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

2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4-methyl-1H-benzimidazole (PubChem CID 59812222) has the molecular formula C23H29ClN4O and a molecular weight of 412.97 g/mol. Its IUPAC name is 2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4-methyl-1H-benzimidazole
PubChem CID59812222
Molecular FormulaC23H29ClN4O
Molecular Weight412.97 g/mol
Exact Mass412.20
IUPAC Name2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4-methyl-1H-benzimidazole
SMILESCc1cccc2[nH]c(-c3ccc(OCCCN4CCCN(C)CC4)c(Cl)c3)nc12
InChIInChI=1S/C23H29ClN4O/c1-17-6-3-7-20-22(17)26-23(25-20)18-8-9-21(19(24)16-18)29-15-5-12-28-11-4-10-27(2)13-14-28/h3,6-9,16H,4-5,10-15H2,1-2H3,(H,25,26)
InChIKeyBHXFOAZKCRAEEO-UHFFFAOYSA-N
XLogP4.60
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 54.60
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 2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4-methyl-1H-benzimidazole?
The IUPAC name of 2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4-methyl-1H-benzimidazole (CID 59812222) is 2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4-methyl-1H-benzimidazole?
The canonical SMILES for 2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4-methyl-1H-benzimidazole is Cc1cccc2[nH]c(-c3ccc(OCCCN4CCCN(C)CC4)c(Cl)c3)nc12.
What is the InChIKey of 2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4-methyl-1H-benzimidazole?
The InChIKey is BHXFOAZKCRAEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O/c1-17-6-3-7-20-22(17)26-23(25-20)18-8-9-21(19(24)16-18)29-15-5-12-28-11-4-10-27(2)13-14-28/h3,6-9,16H,4-5,10-15H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4-methyl-1H-benzimidazole?
2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4-methyl-1H-benzimidazole has a molecular weight of 412.97 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4-methyl-1H-benzimidazole is sourced from PubChem (CID 59812222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).