3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one

C21H42N4O — CID 177119154

IUPAC3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one
SMILESCC(C)NCCCN1CCC(CN2CCN(CC(=O)C(C)C)CC2)CC1
InChIInChI=1S/C21H42N4O/c1-18(2)21(26)17-25-14-12-24(13-15-25)16-20-6-10-23(11-7-20)9-5-8-22-19(3)4/h18-20,22H,5-17H2,1-4H3
InChIKeyGBWAEHYXEWWMRS-UHFFFAOYSA-N
MW366.59 g/mol
LogP1.93
Rot. Bonds10

About 3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one

3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one (PubChem CID 177119154) has the molecular formula C21H42N4O and a molecular weight of 366.59 g/mol. Its IUPAC name is 3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one
PubChem CID177119154
Molecular FormulaC21H42N4O
Molecular Weight366.59 g/mol
Exact Mass366.34
IUPAC Name3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one
SMILESCC(C)NCCCN1CCC(CN2CCN(CC(=O)C(C)C)CC2)CC1
InChIInChI=1S/C21H42N4O/c1-18(2)21(26)17-25-14-12-24(13-15-25)16-20-6-10-23(11-7-20)9-5-8-22-19(3)4/h18-20,22H,5-17H2,1-4H3
InChIKeyGBWAEHYXEWWMRS-UHFFFAOYSA-N
XLogP1.93
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.59
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[1-[3-(ethylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-methylbutan-2-one
CID 176576642
1-[4-[[4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one
CID 176577635
3-methyl-1-[4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]piperidin-1-yl]pentan-2-one
CID 176575579
molecular hydrogen;N-[2-(propan-2-ylamino)ethyl]-2-[4-[(1-propylpiperidin-4-yl)methyl]piperazin-1-yl]acetamide
CID 176576139
ethane;2-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-N-[2-(propan-2-ylamino)ethyl]acetamide
CID 176578435
3-methyl-1-[4-[[1-(oxomethyl)piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one;yttrium
CID 176578268
N-[2-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]propan-2-amine;molecular hydrogen
CID 176576480
3-(4-methylpiperidin-1-yl)-N-propan-2-ylpropan-1-amine
CID 28679951
1-[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]ethanol
CID 106837078
molecular hydrogen;N-[2-(propan-2-ylamino)ethyl]-2-[4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]acetamide
CID 176577501
1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one
CID 146645130
4-[[4-(3-methyl-2-oxobutyl)piperazin-1-yl]methyl]-1-propan-2-ylpiperidin-2-one
CID 177119210

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one (CID 177119154) is 3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one is CC(C)NCCCN1CCC(CN2CCN(CC(=O)C(C)C)CC2)CC1.
What is the InChIKey of 3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one?
The InChIKey is GBWAEHYXEWWMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O/c1-18(2)21(26)17-25-14-12-24(13-15-25)16-20-6-10-23(11-7-20)9-5-8-22-19(3)4/h18-20,22H,5-17H2,1-4H3.
What are the key properties of 3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one?
3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one has a molecular weight of 366.59 g/mol, XLogP of 1.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]methyl]piperazin-1-yl]butan-2-one is sourced from PubChem (CID 177119154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).