2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one

C22H29N5O — CID 118682900

IUPAC2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCC1CC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CCN1C(=O)C(C)(C)C
InChIInChI=1S/C22H29N5O/c1-15-9-16(7-8-27(15)21(28)22(2,3)4)13-26-14-23-19-10-17(5-6-20(19)26)18-11-24-25-12-18/h5-6,10-12,14-16H,7-9,13H2,1-4H3,(H,24,25)
InChIKeyNTMWMDXBZZPIQC-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.10
Rot. Bonds3

About 2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 118682900) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one
PubChem CID118682900
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCC1CC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CCN1C(=O)C(C)(C)C
InChIInChI=1S/C22H29N5O/c1-15-9-16(7-8-27(15)21(28)22(2,3)4)13-26-14-23-19-10-17(5-6-20(19)26)18-11-24-25-12-18/h5-6,10-12,14-16H,7-9,13H2,1-4H3,(H,24,25)
InChIKeyNTMWMDXBZZPIQC-UHFFFAOYSA-N
XLogP4.10
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one (CID 118682900) is 2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one is CC1CC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CCN1C(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is NTMWMDXBZZPIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-15-9-16(7-8-27(15)21(28)22(2,3)4)13-26-14-23-19-10-17(5-6-20(19)26)18-11-24-25-12-18/h5-6,10-12,14-16H,7-9,13H2,1-4H3,(H,24,25).
What are the key properties of 2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 379.51 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 118682900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).