N-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide

C21H40N4O3 — CID 42708174

IUPACN-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide
SMILESCCCCCCCC(=O)NC(C(=O)N1CCN(C(=O)NCC)C(C)C1)C(C)C
InChIInChI=1S/C21H40N4O3/c1-6-8-9-10-11-12-18(26)23-19(16(3)4)20(27)24-13-14-25(17(5)15-24)21(28)22-7-2/h16-17,19H,6-15H2,1-5H3,(H,22,28)(H,23,26)
InChIKeyXVUMGIQKIRECMM-UHFFFAOYSA-N
MW396.58 g/mol
LogP2.75
Rot. Bonds10

About N-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide

N-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide (PubChem CID 42708174) has the molecular formula C21H40N4O3 and a molecular weight of 396.58 g/mol. Its IUPAC name is N-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide
PubChem CID42708174
Molecular FormulaC21H40N4O3
Molecular Weight396.58 g/mol
Exact Mass396.31
IUPAC NameN-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide
SMILESCCCCCCCC(=O)NC(C(=O)N1CCN(C(=O)NCC)C(C)C1)C(C)C
InChIInChI=1S/C21H40N4O3/c1-6-8-9-10-11-12-18(26)23-19(16(3)4)20(27)24-13-14-25(17(5)15-24)21(28)22-7-2/h16-17,19H,6-15H2,1-5H3,(H,22,28)(H,23,26)
InChIKeyXVUMGIQKIRECMM-UHFFFAOYSA-N
XLogP2.75
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 42706572
N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide
CID 42706737
N-[3-methyl-1-(3-methyl-4-pentanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 42706669
N-butyl-2-methyl-4-[3-methyl-2-(propanoylamino)pentanoyl]piperazine-1-carboxamide
CID 42724923
N-butyl-4-[2-(ethylcarbamoylamino)-3-methylpentanoyl]-2-methylpiperazine-1-carboxamide
CID 42710406
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
3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 42706562
6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide
CID 42764522
1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea
CID 4240009
N-[3-methyl-1-[3-methyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]heptanamide
CID 42707667
(2S)-1-N,4-N-dihexyl-2-methylpiperazine-1,4-dicarboxamide
CID 27255411

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide?
The IUPAC name of N-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide (CID 42708174) is N-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide.
What is the SMILES notation for N-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide?
The canonical SMILES for N-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide is CCCCCCCC(=O)NC(C(=O)N1CCN(C(=O)NCC)C(C)C1)C(C)C.
What is the InChIKey of N-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide?
The InChIKey is XVUMGIQKIRECMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3/c1-6-8-9-10-11-12-18(26)23-19(16(3)4)20(27)24-13-14-25(17(5)15-24)21(28)22-7-2/h16-17,19H,6-15H2,1-5H3,(H,22,28)(H,23,26).
What are the key properties of N-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide?
N-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide has a molecular weight of 396.58 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide is sourced from PubChem (CID 42708174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).