1-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]ethanone;1-[2-amino-5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]-2-methylpropan-2-ol

C27H38N6O4 — CID 158965061

IUPAC1-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]ethanone;1-[2-amino-5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]-2-methylpropan-2-ol
SMILESCC(=O)c1ccc2c(c1)nc(N)n2CC(C)(C)O.CC(C)(O)Cn1c(N)nc2cc(C(C)(C)O)ccc21
InChIInChI=1S/C14H21N3O2.C13H17N3O2/c1-13(2,18)8-17-11-6-5-9(14(3,4)19)7-10(11)16-12(17)15;1-8(17)9-4-5-11-10(6-9)15-12(14)16(11)7-13(2,3)18/h5-7,18-19H,8H2,1-4H3,(H2,15,16);4-6,18H,7H2,1-3H3,(H2,14,15)
InChIKeyJNCFIPSUFLUQRZ-UHFFFAOYSA-N
MW510.64 g/mol
LogP3.21
Rot. Bonds6

About 1-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]ethanone;1-[2-amino-5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]-2-methylpropan-2-ol

1-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]ethanone;1-[2-amino-5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]-2-methylpropan-2-ol (PubChem CID 158965061) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is 1-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]ethanone;1-[2-amino-5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]ethanone;1-[2-amino-5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]-2-methylpropan-2-ol
PubChem CID158965061
Molecular FormulaC27H38N6O4
Molecular Weight510.64 g/mol
Exact Mass510.30
IUPAC Name1-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]ethanone;1-[2-amino-5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]-2-methylpropan-2-ol
SMILESCC(=O)c1ccc2c(c1)nc(N)n2CC(C)(C)O.CC(C)(O)Cn1c(N)nc2cc(C(C)(C)O)ccc21
InChIInChI=1S/C14H21N3O2.C13H17N3O2/c1-13(2,18)8-17-11-6-5-9(14(3,4)19)7-10(11)16-12(17)15;1-8(17)9-4-5-11-10(6-9)15-12(14)16(11)7-13(2,3)18/h5-7,18-19H,8H2,1-4H3,(H2,15,16);4-6,18H,7H2,1-3H3,(H2,14,15)
InChIKeyJNCFIPSUFLUQRZ-UHFFFAOYSA-N
XLogP3.21
TPSA165.44 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]ethanone;1-[2-amino-5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]ethanone;1-[2-amino-5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]-2-methylpropan-2-ol (CID 158965061) is 1-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]ethanone;1-[2-amino-5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]ethanone;1-[2-amino-5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]ethanone;1-[2-amino-5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]-2-methylpropan-2-ol is CC(=O)c1ccc2c(c1)nc(N)n2CC(C)(C)O.CC(C)(O)Cn1c(N)nc2cc(C(C)(C)O)ccc21.
What is the InChIKey of 1-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]ethanone;1-[2-amino-5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is JNCFIPSUFLUQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.C13H17N3O2/c1-13(2,18)8-17-11-6-5-9(14(3,4)19)7-10(11)16-12(17)15;1-8(17)9-4-5-11-10(6-9)15-12(14)16(11)7-13(2,3)18/h5-7,18-19H,8H2,1-4H3,(H2,15,16);4-6,18H,7H2,1-3H3,(H2,14,15).
What are the key properties of 1-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]ethanone;1-[2-amino-5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]-2-methylpropan-2-ol?
1-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]ethanone;1-[2-amino-5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 510.64 g/mol, XLogP of 3.21, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]ethanone;1-[2-amino-5-(2-hydroxypropan-2-yl)benzimidazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 158965061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).