4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one;methane

C27H40N4O — CID 158845702

IUPAC4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one;methane
SMILESC.CC(C)c1ccc2[nH]c(=O)[nH]c2c1C(C)C.CC(C)c1ccc2[nH]cnc2c1C(C)C
InChIInChI=1S/C13H18N2O.C13H18N2.CH4/c1-7(2)9-5-6-10-12(11(9)8(3)4)15-13(16)14-10;1-8(2)10-5-6-11-13(15-7-14-11)12(10)9(3)4;/h5-8H,1-4H3,(H2,14,15,16);5-9H,1-4H3,(H,14,15);1H4
InChIKeyIYULUYGVCITGNG-UHFFFAOYSA-N
MW436.64 g/mol
LogP7.55
Rot. Bonds4

About 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one;methane

4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one;methane (PubChem CID 158845702) has the molecular formula C27H40N4O and a molecular weight of 436.64 g/mol. Its IUPAC name is 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one;methane.

Molecular Properties

Compound Name4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one;methane
PubChem CID158845702
Molecular FormulaC27H40N4O
Molecular Weight436.64 g/mol
Exact Mass436.32
IUPAC Name4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one;methane
SMILESC.CC(C)c1ccc2[nH]c(=O)[nH]c2c1C(C)C.CC(C)c1ccc2[nH]cnc2c1C(C)C
InChIInChI=1S/C13H18N2O.C13H18N2.CH4/c1-7(2)9-5-6-10-12(11(9)8(3)4)15-13(16)14-10;1-8(2)10-5-6-11-13(15-7-14-11)12(10)9(3)4;/h5-8H,1-4H3,(H2,14,15,16);5-9H,1-4H3,(H,14,15);1H4
InChIKeyIYULUYGVCITGNG-UHFFFAOYSA-N
XLogP7.55
TPSA77.33 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-2H-benzotriazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 161200978
(4-propan-2-yl-1H-benzimidazol-5-yl)methanol
CID 154686552
2-(5-fluoro-1H-benzimidazol-4-yl)propan-1-amine
CID 143985988
6-chloro-8-propan-2-yl-1H-pyrido[3,2-d]pyrimidine-2,4-dione
CID 154686920
1-(1H-benzimidazol-4-yl)ethanamine
CID 82415420
4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid
CID 131609729
5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid
CID 131053155
4,7-di(propan-2-yl)isoindole-1,3-dione
CID 152870572
methane;3-propan-2-yl-1H-pyridin-2-one
CID 159076813
6-methyl-1,5-dihydroimidazo[4,5-c]pyridin-4-one
CID 45079524
3-propan-2-yl-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 84672253
4-(1-hydroxypropan-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 117283002

Frequently Asked Questions

What is the IUPAC name of 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one;methane?
The IUPAC name of 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one;methane (CID 158845702) is 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one;methane.
What is the SMILES notation for 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one;methane?
The canonical SMILES for 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one;methane is C.CC(C)c1ccc2[nH]c(=O)[nH]c2c1C(C)C.CC(C)c1ccc2[nH]cnc2c1C(C)C.
What is the InChIKey of 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one;methane?
The InChIKey is IYULUYGVCITGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O.C13H18N2.CH4/c1-7(2)9-5-6-10-12(11(9)8(3)4)15-13(16)14-10;1-8(2)10-5-6-11-13(15-7-14-11)12(10)9(3)4;/h5-8H,1-4H3,(H2,14,15,16);5-9H,1-4H3,(H,14,15);1H4.
What are the key properties of 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one;methane?
4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one;methane has a molecular weight of 436.64 g/mol, XLogP of 7.55, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(propan-2-yl)-1H-benzimidazole;4,5-di(propan-2-yl)-1,3-dihydrobenzimidazol-2-one;methane is sourced from PubChem (CID 158845702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).