2-methyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one

C20H32N4O — CID 169115685

IUPAC2-methyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1C[C@H](c2ccc(N3CCN(C)CC3)cc2)NC[C@H]1C
InChIInChI=1S/C20H32N4O/c1-15(2)20(25)24-14-19(21-13-16(24)3)17-5-7-18(8-6-17)23-11-9-22(4)10-12-23/h5-8,15-16,19,21H,9-14H2,1-4H3/t16-,19-/m1/s1
InChIKeyCMNVQMCAPZKSOA-VQIMIIECSA-N
MW344.50 g/mol
LogP1.96
Rot. Bonds3

About 2-methyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one

2-methyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 169115685) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-methyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID169115685
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name2-methyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1C[C@H](c2ccc(N3CCN(C)CC3)cc2)NC[C@H]1C
InChIInChI=1S/C20H32N4O/c1-15(2)20(25)24-14-19(21-13-16(24)3)17-5-7-18(8-6-17)23-11-9-22(4)10-12-23/h5-8,15-16,19,21H,9-14H2,1-4H3/t16-,19-/m1/s1
InChIKeyCMNVQMCAPZKSOA-VQIMIIECSA-N
XLogP1.96
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,5R)-4-(2,2-dimethylpropanoyl)-5-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;2,2-dimethyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one
CID 175924754
tert-butyl (2S,5R)-5-methyl-4-(1-methylcyclopropanecarbonyl)-2-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxylate;(1-methylcyclopropyl)-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]methanone
CID 175924708
1-(4-cyclohexylphenyl)-4-methylpiperazine
CID 142618423
4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 86712573
[(1S)-1-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethyl]carbamic acid
CID 141139652
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
2-[(2R)-4-(4-fluorophenyl)-1-(2-methylpropanoyl)piperazin-2-yl]acetamide
CID 163845159
4-(4-methylpiperazin-1-yl)benzoate
CID 86673981
N-(1-cyclopentylethyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 143609284
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43280408
1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 936774
1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-phenylcyclopropane-1-carboxylic acid
CID 77464610

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one (CID 169115685) is 2-methyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one is CC(C)C(=O)N1C[C@H](c2ccc(N3CCN(C)CC3)cc2)NC[C@H]1C.
What is the InChIKey of 2-methyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is CMNVQMCAPZKSOA-VQIMIIECSA-N. The full InChI is InChI=1S/C20H32N4O/c1-15(2)20(25)24-14-19(21-13-16(24)3)17-5-7-18(8-6-17)23-11-9-22(4)10-12-23/h5-8,15-16,19,21H,9-14H2,1-4H3/t16-,19-/m1/s1.
What are the key properties of 2-methyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one?
2-methyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 344.50 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2R,5S)-2-methyl-5-[4-(4-methylpiperazin-1-yl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 169115685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).