6-tert-butyl-2-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-1H-benzimidazole

C21H26ClN5 — CID 11176566

IUPAC6-tert-butyl-2-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-1H-benzimidazole
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1c1nc2ccc(C(C)(C)C)cc2[nH]1
InChIInChI=1S/C21H26ClN5/c1-14-13-26(19-16(22)6-5-9-23-19)10-11-27(14)20-24-17-8-7-15(21(2,3)4)12-18(17)25-20/h5-9,12,14H,10-11,13H2,1-4H3,(H,24,25)/t14-/m1/s1
InChIKeyABWOTHSYSVRTCD-CQSZACIVSA-N
MW383.93 g/mol
LogP4.62
Rot. Bonds2

About 6-tert-butyl-2-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-1H-benzimidazole

6-tert-butyl-2-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-1H-benzimidazole (PubChem CID 11176566) has the molecular formula C21H26ClN5 and a molecular weight of 383.93 g/mol. Its IUPAC name is 6-tert-butyl-2-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-tert-butyl-2-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-1H-benzimidazole
PubChem CID11176566
Molecular FormulaC21H26ClN5
Molecular Weight383.93 g/mol
Exact Mass383.19
IUPAC Name6-tert-butyl-2-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-1H-benzimidazole
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1c1nc2ccc(C(C)(C)C)cc2[nH]1
InChIInChI=1S/C21H26ClN5/c1-14-13-26(19-16(22)6-5-9-23-19)10-11-27(14)20-24-17-8-7-15(21(2,3)4)12-18(17)25-20/h5-9,12,14H,10-11,13H2,1-4H3,(H,24,25)/t14-/m1/s1
InChIKeyABWOTHSYSVRTCD-CQSZACIVSA-N
XLogP4.62
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.93
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 6-tert-butyl-2-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-1H-benzimidazole (CID 11176566) is 6-tert-butyl-2-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 6-tert-butyl-2-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 6-tert-butyl-2-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-1H-benzimidazole is C[C@@H]1CN(c2ncccc2Cl)CCN1c1nc2ccc(C(C)(C)C)cc2[nH]1.
What is the InChIKey of 6-tert-butyl-2-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-1H-benzimidazole?
The InChIKey is ABWOTHSYSVRTCD-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26ClN5/c1-14-13-26(19-16(22)6-5-9-23-19)10-11-27(14)20-24-17-8-7-15(21(2,3)4)12-18(17)25-20/h5-9,12,14H,10-11,13H2,1-4H3,(H,24,25)/t14-/m1/s1.
What are the key properties of 6-tert-butyl-2-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-1H-benzimidazole?
6-tert-butyl-2-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-1H-benzimidazole has a molecular weight of 383.93 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 11176566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).