[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone

C19H29N3O — CID 120631483

IUPAC[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
SMILESCc1cccc(CN2CCN(C(=O)[C@H]3CCN[C@@H](C)C3)CC2)c1
InChIInChI=1S/C19H29N3O/c1-15-4-3-5-17(12-15)14-21-8-10-22(11-9-21)19(23)18-6-7-20-16(2)13-18/h3-5,12,16,18,20H,6-11,13-14H2,1-2H3/t16-,18-/m0/s1
InChIKeyKYBATODMFRBPKS-WMZOPIPTSA-N
MW315.46 g/mol
LogP2.03
Rot. Bonds3

About [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone (PubChem CID 120631483) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
PubChem CID120631483
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
SMILESCc1cccc(CN2CCN(C(=O)[C@H]3CCN[C@@H](C)C3)CC2)c1
InChIInChI=1S/C19H29N3O/c1-15-4-3-5-17(12-15)14-21-8-10-22(11-9-21)19(23)18-6-7-20-16(2)13-18/h3-5,12,16,18,20H,6-11,13-14H2,1-2H3/t16-,18-/m0/s1
InChIKeyKYBATODMFRBPKS-WMZOPIPTSA-N
XLogP2.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone with MolForge

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Related Compounds

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone
CID 119832310
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone;hydrochloride
CID 120631837
[(1R)-cyclohex-3-en-1-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 51970274
[4-(furan-2-ylmethyl)piperazin-1-yl]-(2-methylpiperidin-4-yl)methanone
CID 106739296
[1-[(3-methylphenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 25249252
[(2S,4S)-2-methylpiperidin-4-yl]-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 120636383
[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 31374086
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;dihydrochloride
CID 120644122
[1-(furan-3-carbonyl)piperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 35705960
2-(4-fluorophenyl)-1-[3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 55740764
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
(4-benzylpiperazin-1-yl)-(3-methylpyrrolidin-2-yl)methanone
CID 102776845

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone (CID 120631483) is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone.
What is the SMILES notation for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The canonical SMILES for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone is Cc1cccc(CN2CCN(C(=O)[C@H]3CCN[C@@H](C)C3)CC2)c1.
What is the InChIKey of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The InChIKey is KYBATODMFRBPKS-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H29N3O/c1-15-4-3-5-17(12-15)14-21-8-10-22(11-9-21)19(23)18-6-7-20-16(2)13-18/h3-5,12,16,18,20H,6-11,13-14H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone has a molecular weight of 315.46 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone is sourced from PubChem (CID 120631483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).