1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one

C26H47N3O2 — CID 161283045

IUPAC1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one
SMILESC.C.CC(C)C(=O)N1CCCCC1.CC(C)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C15H22N2O.C9H17NO.2CH4/c1-13(2)15(18)17-10-8-16(9-11-17)12-14-6-4-3-5-7-14;1-8(2)9(11)10-6-4-3-5-7-10;;/h3-7,13H,8-12H2,1-2H3;8H,3-7H2,1-2H3;2*1H4
InChIKeyVFIOYHLULMHJHP-UHFFFAOYSA-N
MW433.68 g/mol
LogP4.91
Rot. Bonds4

About 1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one

1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one (PubChem CID 161283045) has the molecular formula C26H47N3O2 and a molecular weight of 433.68 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one
PubChem CID161283045
Molecular FormulaC26H47N3O2
Molecular Weight433.68 g/mol
Exact Mass433.37
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one
SMILESC.C.CC(C)C(=O)N1CCCCC1.CC(C)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C15H22N2O.C9H17NO.2CH4/c1-13(2)15(18)17-10-8-16(9-11-17)12-14-6-4-3-5-7-14;1-8(2)9(11)10-6-4-3-5-7-10;;/h3-7,13H,8-12H2,1-2H3;8H,3-7H2,1-2H3;2*1H4
InChIKeyVFIOYHLULMHJHP-UHFFFAOYSA-N
XLogP4.91
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.68
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one with MolForge

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Related Compounds

(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one
CID 136523621
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 58293892
N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 110285473
[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 22016527
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one (CID 161283045) is 1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one is C.C.CC(C)C(=O)N1CCCCC1.CC(C)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one?
The InChIKey is VFIOYHLULMHJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O.C9H17NO.2CH4/c1-13(2)15(18)17-10-8-16(9-11-17)12-14-6-4-3-5-7-14;1-8(2)9(11)10-6-4-3-5-7-10;;/h3-7,13H,8-12H2,1-2H3;8H,3-7H2,1-2H3;2*1H4.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one?
1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one has a molecular weight of 433.68 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 161283045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).