1-[4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,4-diazepane

C15H20N4 — CID 82482734

IUPAC1-[4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,4-diazepane
SMILESCc1cnc(-c2ccc(N3CCCNCC3)cc2)[nH]1
InChIInChI=1S/C15H20N4/c1-12-11-17-15(18-12)13-3-5-14(6-4-13)19-9-2-7-16-8-10-19/h3-6,11,16H,2,7-10H2,1H3,(H,17,18)
InChIKeyMVFKCMALFSPZMS-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.18
Rot. Bonds2

About 1-[4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,4-diazepane

1-[4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,4-diazepane (PubChem CID 82482734) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,4-diazepane
PubChem CID82482734
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name1-[4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,4-diazepane
SMILESCc1cnc(-c2ccc(N3CCCNCC3)cc2)[nH]1
InChIInChI=1S/C15H20N4/c1-12-11-17-15(18-12)13-3-5-14(6-4-13)19-9-2-7-16-8-10-19/h3-6,11,16H,2,7-10H2,1H3,(H,17,18)
InChIKeyMVFKCMALFSPZMS-UHFFFAOYSA-N
XLogP2.18
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,4-diazepan-1-yl)phenyl]-5-methyl-1,3-oxazole
CID 82483111
1-[4-(4-chlorophenyl)phenyl]-1,4-diazepane
CID 16755362
ethane;1-(4-fluorophenyl)-1,4-diazepane
CID 168950071
2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine
CID 146566089
2,4-dimethyl-6-(4-piperazin-1-ylphenyl)-1,3,5-triazine
CID 82487984
1-(6-fluoro-3-pyridinyl)-1,4-diazepane
CID 45116239
1-(6-bromo-3-pyridinyl)-1,4-diazepane
CID 10131290
6-methyl-4-(4-piperazin-1-ylphenyl)-1H-pyrimidin-2-one
CID 96667655
2-methyl-4-(4-piperazin-1-ylphenyl)-1,3-thiazole
CID 58985190
1-[4-(methoxymethoxy)phenyl]-1,4-diazepane
CID 65364808
4-methyl-6-(4-piperazin-1-ylphenyl)pyrimidine
CID 82482056
1-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine
CID 163230421

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,4-diazepane?
The IUPAC name of 1-[4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,4-diazepane (CID 82482734) is 1-[4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-[4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,4-diazepane?
The canonical SMILES for 1-[4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,4-diazepane is Cc1cnc(-c2ccc(N3CCCNCC3)cc2)[nH]1.
What is the InChIKey of 1-[4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,4-diazepane?
The InChIKey is MVFKCMALFSPZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-12-11-17-15(18-12)13-3-5-14(6-4-13)19-9-2-7-16-8-10-19/h3-6,11,16H,2,7-10H2,1H3,(H,17,18).
What are the key properties of 1-[4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,4-diazepane?
1-[4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,4-diazepane has a molecular weight of 256.35 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-1H-imidazol-2-yl)phenyl]-1,4-diazepane is sourced from PubChem (CID 82482734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).