(2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine)

C35H79N7O — CID 161249585

IUPAC(2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine)
SMILESC.C.CC1CCN(C(=O)[C@H](C)N)CC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCN(C)CC1
InChIInChI=1S/C9H18N2O.C6H14N2.3C6H13N.2CH4/c1-7-3-5-11(6-4-7)9(12)8(2)10;1-7-3-5-8(2)6-4-7;3*1-7-5-3-2-4-6-7;;/h7-8H,3-6,10H2,1-2H3;3-6H2,1-2H3;3*2-6H2,1H3;2*1H4/t8-;;;;;;/m0....../s1
InChIKeyVBCATCZQSDLCIV-BXOSLQCASA-N
MW614.07 g/mol
LogP5.03
Rot. Bonds1

About (2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine)

(2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine) (PubChem CID 161249585) has the molecular formula C35H79N7O and a molecular weight of 614.07 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine).

Molecular Properties

Compound Name(2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine)
PubChem CID161249585
Molecular FormulaC35H79N7O
Molecular Weight614.07 g/mol
Exact Mass613.63
IUPAC Name(2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine)
SMILESC.C.CC1CCN(C(=O)[C@H](C)N)CC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCN(C)CC1
InChIInChI=1S/C9H18N2O.C6H14N2.3C6H13N.2CH4/c1-7-3-5-11(6-4-7)9(12)8(2)10;1-7-3-5-8(2)6-4-7;3*1-7-5-3-2-4-6-7;;/h7-8H,3-6,10H2,1-2H3;3-6H2,1-2H3;3*2-6H2,1H3;2*1H4/t8-;;;;;;/m0....../s1
InChIKeyVBCATCZQSDLCIV-BXOSLQCASA-N
XLogP5.03
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.07
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[1-[2-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]ethyl]piperidin-4-yl]-2-[1-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-4-yl]acetamide
CID 134582812
N-methyl-2-[4-[[4-[2-[[2-[4-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]acetyl]amino]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide
CID 135174558
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 140936813
2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-N-propan-2-ylacetamide;2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 142390323
2-[4-[4-[2-[[2-[4-(Piperazin-1-ylmethyl)piperidin-1-yl]acetyl]amino]propyl]piperazin-1-yl]piperidin-1-yl]acetamide
CID 142390578
N-butan-2-yl-2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]acetamide;2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]acetamide
CID 142390739
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpropanamide;N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methylpropanamide;N-cyclohexyl-2-methylpropanamide
CID 157080063
1-cyclopentylpiperazine;2,3-dimethylpiperazine;1-methylpiperazine;bis(2-methylpiperazine);2-(4-methylpiperazin-1-yl)ethanamine;1-methyl-4-(2-piperidin-4-ylethyl)piperazine;piperazine;piperazin-2-one;N-(2-piperazin-1-ylethyl)-N-propan-2-ylpropan-2-amine;3-piperazin-1-ylpropan-1-amine;1-(3-pyrrolidin-1-ylpropyl)piperazine
CID 157628200
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-methyl-4-(propan-2-ylamino)piperidine-4-carboxamide;N-[3-(dimethylamino)propyl]-N,1-dimethyl-4-(propan-2-ylamino)piperidine-4-carboxamide;N,1-dimethyl-N-(1-methylpiperidin-4-yl)-4-(propan-2-ylamino)piperidine-4-carboxamide;1-methyl-4-(propan-2-ylamino)piperidine-4-carboxamide
CID 157734997
Tris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane
CID 158255635
Cyclopropyl-[4-(2-methylpropyl)piperidin-1-yl]methanone;1-ethyl-4-(2-ethyl-3-methylbutyl)piperazine;1-(2-ethyl-3-methylbutyl)-4-methylpiperazine;4-(2-ethyl-3-methylbutyl)-1-methylpiperidine;1-ethyl-4-(2-methylpropyl)piperidine;1-methyl-4-(2-methylpropyl)piperazine;1-methyl-4-(2-methylpropyl)piperidine;4-(2-methylpropyl)piperidine;4-(2-methylpropyl)-1-propan-2-ylpiperidine
CID 158398546
2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;bis(2-methyl-1-piperidin-1-ylpropan-1-one)
CID 158649479

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine)?
The IUPAC name of (2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine) (CID 161249585) is (2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine).
What is the SMILES notation for (2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine)?
The canonical SMILES for (2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine) is C.C.CC1CCN(C(=O)[C@H](C)N)CC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCN(C)CC1.
What is the InChIKey of (2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine)?
The InChIKey is VBCATCZQSDLCIV-BXOSLQCASA-N. The full InChI is InChI=1S/C9H18N2O.C6H14N2.3C6H13N.2CH4/c1-7-3-5-11(6-4-7)9(12)8(2)10;1-7-3-5-8(2)6-4-7;3*1-7-5-3-2-4-6-7;;/h7-8H,3-6,10H2,1-2H3;3-6H2,1-2H3;3*2-6H2,1H3;2*1H4/t8-;;;;;;/m0....../s1.
What are the key properties of (2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine)?
(2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine) has a molecular weight of 614.07 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine) is sourced from PubChem (CID 161249585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).