(2S)-2-(2-methylbenzimidazol-1-yl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one

C22H26N4O — CID 124813712

IUPAC(2S)-2-(2-methylbenzimidazol-1-yl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
SMILESCc1nc2ccccc2n1[C@@H](C)C(=O)N1CCN(C)C[C@H]1c1ccccc1
InChIInChI=1S/C22H26N4O/c1-16(26-17(2)23-19-11-7-8-12-20(19)26)22(27)25-14-13-24(3)15-21(25)18-9-5-4-6-10-18/h4-12,16,21H,13-15H2,1-3H3/t16-,21-/m0/s1
InChIKeyAQLZRZVJOJXQQV-KKSFZXQISA-N
MW362.48 g/mol
LogP3.42
Rot. Bonds3

About (2S)-2-(2-methylbenzimidazol-1-yl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one

(2S)-2-(2-methylbenzimidazol-1-yl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one (PubChem CID 124813712) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is (2S)-2-(2-methylbenzimidazol-1-yl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-methylbenzimidazol-1-yl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
PubChem CID124813712
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name(2S)-2-(2-methylbenzimidazol-1-yl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
SMILESCc1nc2ccccc2n1[C@@H](C)C(=O)N1CCN(C)C[C@H]1c1ccccc1
InChIInChI=1S/C22H26N4O/c1-16(26-17(2)23-19-11-7-8-12-20(19)26)22(27)25-14-13-24(3)15-21(25)18-9-5-4-6-10-18/h4-12,16,21H,13-15H2,1-3H3/t16-,21-/m0/s1
InChIKeyAQLZRZVJOJXQQV-KKSFZXQISA-N
XLogP3.42
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylbenzimidazol-1-yl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(2-methylbenzimidazol-1-yl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one (CID 124813712) is (2S)-2-(2-methylbenzimidazol-1-yl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(2-methylbenzimidazol-1-yl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(2-methylbenzimidazol-1-yl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one is Cc1nc2ccccc2n1[C@@H](C)C(=O)N1CCN(C)C[C@H]1c1ccccc1.
What is the InChIKey of (2S)-2-(2-methylbenzimidazol-1-yl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one?
The InChIKey is AQLZRZVJOJXQQV-KKSFZXQISA-N. The full InChI is InChI=1S/C22H26N4O/c1-16(26-17(2)23-19-11-7-8-12-20(19)26)22(27)25-14-13-24(3)15-21(25)18-9-5-4-6-10-18/h4-12,16,21H,13-15H2,1-3H3/t16-,21-/m0/s1.
What are the key properties of (2S)-2-(2-methylbenzimidazol-1-yl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one?
(2S)-2-(2-methylbenzimidazol-1-yl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one has a molecular weight of 362.48 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylbenzimidazol-1-yl)-1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 124813712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).