[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone

C21H33N3O2 — CID 97128497

IUPAC[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
SMILESCC[C@@]1(CO)CCCN(C(=O)c2ccc(CN3CCN(C)CC3)cc2)C1
InChIInChI=1S/C21H33N3O2/c1-3-21(17-25)9-4-10-24(16-21)20(26)19-7-5-18(6-8-19)15-23-13-11-22(2)12-14-23/h5-8,25H,3-4,9-17H2,1-2H3/t21-/m1/s1
InChIKeyKSRUJQNORHDQQE-OAQYLSRUSA-N
MW359.51 g/mol
LogP2.06
Rot. Bonds5

About [(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone

[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone (PubChem CID 97128497) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is [(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
PubChem CID97128497
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
SMILESCC[C@@]1(CO)CCCN(C(=O)c2ccc(CN3CCN(C)CC3)cc2)C1
InChIInChI=1S/C21H33N3O2/c1-3-21(17-25)9-4-10-24(16-21)20(26)19-7-5-18(6-8-19)15-23-13-11-22(2)12-14-23/h5-8,25H,3-4,9-17H2,1-2H3/t21-/m1/s1
InChIKeyKSRUJQNORHDQQE-OAQYLSRUSA-N
XLogP2.06
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone with MolForge

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Related Compounds

[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 72922431
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid
CID 63134440
[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 90653096
[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 70720563
(3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 97147798
(4-methylpiperazin-1-yl)-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanone
CID 43924483
4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid
CID 175592709
[1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-ethylpiperidin-3-yl]methanol
CID 70766194
[4-(1-aminoethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119516982
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The IUPAC name of [(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone (CID 97128497) is [(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone is CC[C@@]1(CO)CCCN(C(=O)c2ccc(CN3CCN(C)CC3)cc2)C1.
What is the InChIKey of [(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The InChIKey is KSRUJQNORHDQQE-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-3-21(17-25)9-4-10-24(16-21)20(26)19-7-5-18(6-8-19)15-23-13-11-22(2)12-14-23/h5-8,25H,3-4,9-17H2,1-2H3/t21-/m1/s1.
What are the key properties of [(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone has a molecular weight of 359.51 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 97128497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).