6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide

C25H48N4O3 — CID 42764522

IUPAC6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide
SMILESCCCCC(CC)C(=O)N1CCN(C(=O)C(NC(=O)CCCCCN)C(C)CC)CC1C
InChIInChI=1S/C25H48N4O3/c1-6-9-13-21(8-3)24(31)29-17-16-28(18-20(29)5)25(32)23(19(4)7-2)27-22(30)14-11-10-12-15-26/h19-21,23H,6-18,26H2,1-5H3,(H,27,30)
InChIKeyJPYLPPIAMCHOFP-UHFFFAOYSA-N
MW452.68 g/mol
LogP3.31
Rot. Bonds14

About 6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide

6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide (PubChem CID 42764522) has the molecular formula C25H48N4O3 and a molecular weight of 452.68 g/mol. Its IUPAC name is 6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide.

Molecular Properties

Compound Name6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide
PubChem CID42764522
Molecular FormulaC25H48N4O3
Molecular Weight452.68 g/mol
Exact Mass452.37
IUPAC Name6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide
SMILESCCCCC(CC)C(=O)N1CCN(C(=O)C(NC(=O)CCCCCN)C(C)CC)CC1C
InChIInChI=1S/C25H48N4O3/c1-6-9-13-21(8-3)24(31)29-17-16-28(18-20(29)5)25(32)23(19(4)7-2)27-22(30)14-11-10-12-15-26/h19-21,23H,6-18,26H2,1-5H3,(H,27,30)
InChIKeyJPYLPPIAMCHOFP-UHFFFAOYSA-N
XLogP3.31
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 42707635
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide
CID 42707755
2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide
CID 4316747
N-butyl-2-methyl-4-[3-methyl-2-(propanoylamino)pentanoyl]piperazine-1-carboxamide
CID 42724923
N-[3-methyl-1-[3-methyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]heptanamide
CID 42707667
N-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide
CID 42708174
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 42706572
N-[3-methyl-1-(3-methyl-4-pentanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 42706669
N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide
CID 42706737
N-butyl-4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide
CID 42710406
4-[2-(3-cyclopentylpropanoylamino)-3-methylpentanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 42724893
N-[1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]-3-cyclopentylpropanamide
CID 134089906

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide?
The IUPAC name of 6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide (CID 42764522) is 6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide.
What is the SMILES notation for 6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide?
The canonical SMILES for 6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide is CCCCC(CC)C(=O)N1CCN(C(=O)C(NC(=O)CCCCCN)C(C)CC)CC1C.
What is the InChIKey of 6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide?
The InChIKey is JPYLPPIAMCHOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N4O3/c1-6-9-13-21(8-3)24(31)29-17-16-28(18-20(29)5)25(32)23(19(4)7-2)27-22(30)14-11-10-12-15-26/h19-21,23H,6-18,26H2,1-5H3,(H,27,30).
What are the key properties of 6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide?
6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide has a molecular weight of 452.68 g/mol, XLogP of 3.31, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 42764522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).