5-(7-butan-2-yl-1,3-benzodioxol-4-yl)-2-propan-2-yl-1H-imidazole;ethane;molecular hydrogen

C19H30N2O2 — CID 144563634

IUPAC5-(7-butan-2-yl-1,3-benzodioxol-4-yl)-2-propan-2-yl-1H-imidazole;ethane;molecular hydrogen
SMILESCC.CCC(C)c1ccc(-c2cnc(C(C)C)[nH]2)c2c1OCO2.[H][H]
InChIInChI=1S/C17H22N2O2.C2H6.H2/c1-5-11(4)12-6-7-13(16-15(12)20-9-21-16)14-8-18-17(19-14)10(2)3;1-2;/h6-8,10-11H,5,9H2,1-4H3,(H,18,19);1-2H3;1H
InChIKeyNDSCVKSEJUUECQ-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.71
Rot. Bonds4

About 5-(7-butan-2-yl-1,3-benzodioxol-4-yl)-2-propan-2-yl-1H-imidazole;ethane;molecular hydrogen

5-(7-butan-2-yl-1,3-benzodioxol-4-yl)-2-propan-2-yl-1H-imidazole;ethane;molecular hydrogen (PubChem CID 144563634) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 5-(7-butan-2-yl-1,3-benzodioxol-4-yl)-2-propan-2-yl-1H-imidazole;ethane;molecular hydrogen.

Molecular Properties

Compound Name5-(7-butan-2-yl-1,3-benzodioxol-4-yl)-2-propan-2-yl-1H-imidazole;ethane;molecular hydrogen
PubChem CID144563634
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name5-(7-butan-2-yl-1,3-benzodioxol-4-yl)-2-propan-2-yl-1H-imidazole;ethane;molecular hydrogen
SMILESCC.CCC(C)c1ccc(-c2cnc(C(C)C)[nH]2)c2c1OCO2.[H][H]
InChIInChI=1S/C17H22N2O2.C2H6.H2/c1-5-11(4)12-6-7-13(16-15(12)20-9-21-16)14-8-18-17(19-14)10(2)3;1-2;/h6-8,10-11H,5,9H2,1-4H3,(H,18,19);1-2H3;1H
InChIKeyNDSCVKSEJUUECQ-UHFFFAOYSA-N
XLogP5.71
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(7-butan-2-yl-1,3-benzodioxol-4-yl)-2-propan-2-yl-1H-imidazole;ethane;molecular hydrogen with MolForge

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Related Compounds

5-ethyl-2-propan-2-yl-1H-imidazole;molecular hydrogen
CID 169266743
molecular hydrogen;3-(2-propan-2-yl-1H-imidazol-5-yl)pyridine
CID 144904418
7-butan-2-yl-2,3-dihydro-[1,3]oxazolo[4,5-b]pyridine
CID 170960607
2-propan-2-yl-5-[2-(2-propan-2-yl-1H-imidazol-5-yl)-6H-naphtho[1,2-c]isochromen-8-yl]-1H-imidazole
CID 118569255
3-[5-(2,3,4-trimethylphenyl)-1H-imidazol-2-yl]butan-1-amine
CID 116877009
2-methyl-5-[3-(2-propan-2-yl-1H-imidazol-5-yl)-6H-benzo[c]chromen-8-yl]-1H-imidazole
CID 134270701
ethane;7-methyl-4-(2-methyl-1H-imidazol-5-yl)-1,3-benzoxazole;molecular hydrogen;propane
CID 144594113
2-butan-2-yl-1H-imidazole;ethane
CID 156722843
7-butan-2-yl-2,3-dihydro-1-benzofuran
CID 89030364
2-butan-2-yl-1H-pyrimidine-6-thione
CID 106476513
N-[1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]cyclopropanecarboxamide
CID 56790330
2-fluoro-5-(2-propan-2-yl-1H-imidazol-5-yl)phenol
CID 115031921

Frequently Asked Questions

What is the IUPAC name of 5-(7-butan-2-yl-1,3-benzodioxol-4-yl)-2-propan-2-yl-1H-imidazole;ethane;molecular hydrogen?
The IUPAC name of 5-(7-butan-2-yl-1,3-benzodioxol-4-yl)-2-propan-2-yl-1H-imidazole;ethane;molecular hydrogen (CID 144563634) is 5-(7-butan-2-yl-1,3-benzodioxol-4-yl)-2-propan-2-yl-1H-imidazole;ethane;molecular hydrogen.
What is the SMILES notation for 5-(7-butan-2-yl-1,3-benzodioxol-4-yl)-2-propan-2-yl-1H-imidazole;ethane;molecular hydrogen?
The canonical SMILES for 5-(7-butan-2-yl-1,3-benzodioxol-4-yl)-2-propan-2-yl-1H-imidazole;ethane;molecular hydrogen is CC.CCC(C)c1ccc(-c2cnc(C(C)C)[nH]2)c2c1OCO2.[H][H].
What is the InChIKey of 5-(7-butan-2-yl-1,3-benzodioxol-4-yl)-2-propan-2-yl-1H-imidazole;ethane;molecular hydrogen?
The InChIKey is NDSCVKSEJUUECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.C2H6.H2/c1-5-11(4)12-6-7-13(16-15(12)20-9-21-16)14-8-18-17(19-14)10(2)3;1-2;/h6-8,10-11H,5,9H2,1-4H3,(H,18,19);1-2H3;1H.
What are the key properties of 5-(7-butan-2-yl-1,3-benzodioxol-4-yl)-2-propan-2-yl-1H-imidazole;ethane;molecular hydrogen?
5-(7-butan-2-yl-1,3-benzodioxol-4-yl)-2-propan-2-yl-1H-imidazole;ethane;molecular hydrogen has a molecular weight of 318.46 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-butan-2-yl-1,3-benzodioxol-4-yl)-2-propan-2-yl-1H-imidazole;ethane;molecular hydrogen is sourced from PubChem (CID 144563634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).