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

C24H31ClN4O — CID 11224088

IUPAC2-[2-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole
SMILESCc1cc(C)c2nc(-c3ccc(OCCCN4CCCN(C)CC4)cc3Cl)[nH]c2c1
InChIInChI=1S/C24H31ClN4O/c1-17-14-18(2)23-22(15-17)26-24(27-23)20-7-6-19(16-21(20)25)30-13-5-10-29-9-4-8-28(3)11-12-29/h6-7,14-16H,4-5,8-13H2,1-3H3,(H,26,27)
InChIKeyJMQRDCNEFGNPAL-UHFFFAOYSA-N
MW426.99 g/mol
LogP4.91
Rot. Bonds6

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

2-[2-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole (PubChem CID 11224088) has the molecular formula C24H31ClN4O and a molecular weight of 426.99 g/mol. Its IUPAC name is 2-[2-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole
PubChem CID11224088
Molecular FormulaC24H31ClN4O
Molecular Weight426.99 g/mol
Exact Mass426.22
IUPAC Name2-[2-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole
SMILESCc1cc(C)c2nc(-c3ccc(OCCCN4CCCN(C)CC4)cc3Cl)[nH]c2c1
InChIInChI=1S/C24H31ClN4O/c1-17-14-18(2)23-22(15-17)26-24(27-23)20-7-6-19(16-21(20)25)30-13-5-10-29-9-4-8-28(3)11-12-29/h6-7,14-16H,4-5,8-13H2,1-3H3,(H,26,27)
InChIKeyJMQRDCNEFGNPAL-UHFFFAOYSA-N
XLogP4.91
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.99
LogP ≤ 54.91
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-[2-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole?
The IUPAC name of 2-[2-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole (CID 11224088) is 2-[2-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole.
What is the SMILES notation for 2-[2-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole?
The canonical SMILES for 2-[2-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole is Cc1cc(C)c2nc(-c3ccc(OCCCN4CCCN(C)CC4)cc3Cl)[nH]c2c1.
What is the InChIKey of 2-[2-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole?
The InChIKey is JMQRDCNEFGNPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O/c1-17-14-18(2)23-22(15-17)26-24(27-23)20-7-6-19(16-21(20)25)30-13-5-10-29-9-4-8-28(3)11-12-29/h6-7,14-16H,4-5,8-13H2,1-3H3,(H,26,27).
What are the key properties of 2-[2-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole?
2-[2-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole has a molecular weight of 426.99 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]-4,6-dimethyl-1H-benzimidazole is sourced from PubChem (CID 11224088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).