2-[4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazol-5-yl]-7-methyl-4H-azepine

C18H17N3O2 — CID 142081730

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazol-5-yl]-7-methyl-4H-azepine
SMILESCC1=NC(c2[nH]c(C)nc2-c2ccc3c(c2)OCO3)=CCC=C1
InChIInChI=1S/C18H17N3O2/c1-11-5-3-4-6-14(19-11)18-17(20-12(2)21-18)13-7-8-15-16(9-13)23-10-22-15/h3,5-9H,4,10H2,1-2H3,(H,20,21)
InChIKeyPFYJLGJRSVJVKX-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.88
Rot. Bonds2

About 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazol-5-yl]-7-methyl-4H-azepine

2-[4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazol-5-yl]-7-methyl-4H-azepine (PubChem CID 142081730) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazol-5-yl]-7-methyl-4H-azepine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazol-5-yl]-7-methyl-4H-azepine
PubChem CID142081730
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazol-5-yl]-7-methyl-4H-azepine
SMILESCC1=NC(c2[nH]c(C)nc2-c2ccc3c(c2)OCO3)=CCC=C1
InChIInChI=1S/C18H17N3O2/c1-11-5-3-4-6-14(19-11)18-17(20-12(2)21-18)13-7-8-15-16(9-13)23-10-22-15/h3,5-9H,4,10H2,1-2H3,(H,20,21)
InChIKeyPFYJLGJRSVJVKX-UHFFFAOYSA-N
XLogP3.88
TPSA59.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82295008
2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2,5-dihydropyridine
CID 123308739
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid
CID 82306774
2-(1,3-benzodioxol-5-yl)-5-methylpyridin-3-amine
CID 83918218
6-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-7H-imidazo[1,2-a]imidazole
CID 10087230
2-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 6622478
2-[4,5-bis(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-5-bromopyridine
CID 44607491
2-[4-(1,3-benzodioxol-5-yl)-2-butyl-1H-imidazol-5-yl]-6-methylpyridine
CID 142081726
ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 59446803
6-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1H-imidazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine
CID 151495759
2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid
CID 102108395
5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile
CID 6411540

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazol-5-yl]-7-methyl-4H-azepine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazol-5-yl]-7-methyl-4H-azepine (CID 142081730) is 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazol-5-yl]-7-methyl-4H-azepine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazol-5-yl]-7-methyl-4H-azepine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazol-5-yl]-7-methyl-4H-azepine is CC1=NC(c2[nH]c(C)nc2-c2ccc3c(c2)OCO3)=CCC=C1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazol-5-yl]-7-methyl-4H-azepine?
The InChIKey is PFYJLGJRSVJVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-11-5-3-4-6-14(19-11)18-17(20-12(2)21-18)13-7-8-15-16(9-13)23-10-22-15/h3,5-9H,4,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazol-5-yl]-7-methyl-4H-azepine?
2-[4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazol-5-yl]-7-methyl-4H-azepine has a molecular weight of 307.35 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazol-5-yl]-7-methyl-4H-azepine is sourced from PubChem (CID 142081730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).