2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide

C21H38ClN3O3 — CID 4316747

IUPAC2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide
SMILESCCCCCCCC(=O)N1CCN(C(=O)C(NC(=O)CCl)C(C)CC)CC1C
InChIInChI=1S/C21H38ClN3O3/c1-5-7-8-9-10-11-19(27)25-13-12-24(15-17(25)4)21(28)20(16(3)6-2)23-18(26)14-22/h16-17,20H,5-15H2,1-4H3,(H,23,26)
InChIKeyDIKZIOYLHZWZLX-UHFFFAOYSA-N
MW416.01 g/mol
LogP3.18
Rot. Bonds11

About 2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide

2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide (PubChem CID 4316747) has the molecular formula C21H38ClN3O3 and a molecular weight of 416.01 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide
PubChem CID4316747
Molecular FormulaC21H38ClN3O3
Molecular Weight416.01 g/mol
Exact Mass415.26
IUPAC Name2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide
SMILESCCCCCCCC(=O)N1CCN(C(=O)C(NC(=O)CCl)C(C)CC)CC1C
InChIInChI=1S/C21H38ClN3O3/c1-5-7-8-9-10-11-19(27)25-13-12-24(15-17(25)4)21(28)20(16(3)6-2)23-18(26)14-22/h16-17,20H,5-15H2,1-4H3,(H,23,26)
InChIKeyDIKZIOYLHZWZLX-UHFFFAOYSA-N
XLogP3.18
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.01
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide
CID 42707755
3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 42706562
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
6-amino-N-[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide
CID 42764522
N-[3-methyl-1-[3-methyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]heptanamide
CID 42707667
ethyl 4-[[1-[4-(2-ethylhexanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 42707635
N-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide
CID 42708174
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
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 42706572
1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea
CID 4240009

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide?
The IUPAC name of 2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide (CID 4316747) is 2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide?
The canonical SMILES for 2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide is CCCCCCCC(=O)N1CCN(C(=O)C(NC(=O)CCl)C(C)CC)CC1C.
What is the InChIKey of 2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide?
The InChIKey is DIKZIOYLHZWZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38ClN3O3/c1-5-7-8-9-10-11-19(27)25-13-12-24(15-17(25)4)21(28)20(16(3)6-2)23-18(26)14-22/h16-17,20H,5-15H2,1-4H3,(H,23,26).
What are the key properties of 2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide?
2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide has a molecular weight of 416.01 g/mol, XLogP of 3.18, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide is sourced from PubChem (CID 4316747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).