N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide

C30H49N3O3 — CID 42706737

IUPACN-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NC(C(=O)N1CCN(C(=O)Cc2ccccc2)C(C)C1)C(C)C
InChIInChI=1S/C30H49N3O3/c1-5-6-7-8-9-10-11-12-16-19-27(34)31-29(24(2)3)30(36)32-20-21-33(25(4)23-32)28(35)22-26-17-14-13-15-18-26/h13-15,17-18,24-25,29H,5-12,16,19-23H2,1-4H3,(H,31,34)
InChIKeyACTSEKFJNDZZPO-UHFFFAOYSA-N
MW499.74 g/mol
LogP5.35
Rot. Bonds15

About N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide

N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide (PubChem CID 42706737) has the molecular formula C30H49N3O3 and a molecular weight of 499.74 g/mol. Its IUPAC name is N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide.

Molecular Properties

Compound NameN-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide
PubChem CID42706737
Molecular FormulaC30H49N3O3
Molecular Weight499.74 g/mol
Exact Mass499.38
IUPAC NameN-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NC(C(=O)N1CCN(C(=O)Cc2ccccc2)C(C)C1)C(C)C
InChIInChI=1S/C30H49N3O3/c1-5-6-7-8-9-10-11-12-16-19-27(34)31-29(24(2)3)30(36)32-20-21-33(25(4)23-32)28(35)22-26-17-14-13-15-18-26/h13-15,17-18,24-25,29H,5-12,16,19-23H2,1-4H3,(H,31,34)
InChIKeyACTSEKFJNDZZPO-UHFFFAOYSA-N
XLogP5.35
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.74
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide with MolForge

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Related Compounds

1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea
CID 4240009
N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 42707480
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-(naphthalene-1-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]heptanamide
CID 42707667
N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 42706653
2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 4539298
3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 42707484
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
N-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxopentan-2-yl]hexanamide
CID 42707755

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide?
The IUPAC name of N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide (CID 42706737) is N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide.
What is the SMILES notation for N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide?
The canonical SMILES for N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide is CCCCCCCCCCCC(=O)NC(C(=O)N1CCN(C(=O)Cc2ccccc2)C(C)C1)C(C)C.
What is the InChIKey of N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide?
The InChIKey is ACTSEKFJNDZZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O3/c1-5-6-7-8-9-10-11-12-16-19-27(34)31-29(24(2)3)30(36)32-20-21-33(25(4)23-32)28(35)22-26-17-14-13-15-18-26/h13-15,17-18,24-25,29H,5-12,16,19-23H2,1-4H3,(H,31,34).
What are the key properties of N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide?
N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide has a molecular weight of 499.74 g/mol, XLogP of 5.35, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide is sourced from PubChem (CID 42706737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).