2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]azepane

C15H17Cl2N3 — CID 64570784

IUPAC2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]azepane
SMILESClc1ccc(-c2cnc(C3CCCCCN3)[nH]2)cc1Cl
InChIInChI=1S/C15H17Cl2N3/c16-11-6-5-10(8-12(11)17)14-9-19-15(20-14)13-4-2-1-3-7-18-13/h5-6,8-9,13,18H,1-4,7H2,(H,19,20)
InChIKeyNKYMECHCRPSDNR-UHFFFAOYSA-N
MW310.23 g/mol
LogP4.59
Rot. Bonds2

About 2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]azepane

2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]azepane (PubChem CID 64570784) has the molecular formula C15H17Cl2N3 and a molecular weight of 310.23 g/mol. Its IUPAC name is 2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]azepane.

Molecular Properties

Compound Name2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]azepane
PubChem CID64570784
Molecular FormulaC15H17Cl2N3
Molecular Weight310.23 g/mol
Exact Mass309.08
IUPAC Name2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]azepane
SMILESClc1ccc(-c2cnc(C3CCCCCN3)[nH]2)cc1Cl
InChIInChI=1S/C15H17Cl2N3/c16-11-6-5-10(8-12(11)17)14-9-19-15(20-14)13-4-2-1-3-7-18-13/h5-6,8-9,13,18H,1-4,7H2,(H,19,20)
InChIKeyNKYMECHCRPSDNR-UHFFFAOYSA-N
XLogP4.59
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]azepane
CID 64570578
2-[5-(4-propan-2-ylphenyl)-1H-imidazol-2-yl]piperidine
CID 43651056
2-[5-(4-bromophenyl)-1H-imidazol-2-yl]piperidine
CID 43651125
CID 144634079
CID 144634079
(2R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidine
CID 51884033
[2-[2-(hydroxymethyl)-4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]-5-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]methanol
CID 91336043
2-[5-(2,4-dichloro-5-fluorophenyl)-1H-imidazol-2-yl]azepane
CID 64571206
5-(4-iodophenyl)-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
CID 124681351
2-[(2S)-pyrrolidin-2-yl]-5-[4-[2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]ethyl]phenyl]-1H-imidazole
CID 67003843
2-pyrrolidin-2-yl-5-[9,9,10,10-tetrafluoro-7-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenanthren-2-yl]-1H-imidazole
CID 144878023
2-[(2S)-pyrrolidin-2-yl]-5-[9,9,10,10-tetrafluoro-7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenanthren-2-yl]-1H-imidazole
CID 118220423
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-yl-1H-imidazole
CID 43650666

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]azepane?
The IUPAC name of 2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]azepane (CID 64570784) is 2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]azepane.
What is the SMILES notation for 2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]azepane?
The canonical SMILES for 2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]azepane is Clc1ccc(-c2cnc(C3CCCCCN3)[nH]2)cc1Cl.
What is the InChIKey of 2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]azepane?
The InChIKey is NKYMECHCRPSDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3/c16-11-6-5-10(8-12(11)17)14-9-19-15(20-14)13-4-2-1-3-7-18-13/h5-6,8-9,13,18H,1-4,7H2,(H,19,20).
What are the key properties of 2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]azepane?
2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]azepane has a molecular weight of 310.23 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dichlorophenyl)-1H-imidazol-2-yl]azepane is sourced from PubChem (CID 64570784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).