1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea

C26H42N4O3 — CID 4240009

IUPAC1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea
SMILESCCCCCCCC(=O)N1CCN(C(=O)C(NC(=O)NCc2ccccc2)C(C)C)CC1C
InChIInChI=1S/C26H42N4O3/c1-5-6-7-8-12-15-23(31)30-17-16-29(19-21(30)4)25(32)24(20(2)3)28-26(33)27-18-22-13-10-9-11-14-22/h9-11,13-14,20-21,24H,5-8,12,15-19H2,1-4H3,(H2,27,28,33)
InChIKeyGKCBSTNIZYKERQ-UHFFFAOYSA-N
MW458.65 g/mol
LogP3.93
Rot. Bonds11

About 1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea

1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea (PubChem CID 4240009) has the molecular formula C26H42N4O3 and a molecular weight of 458.65 g/mol. Its IUPAC name is 1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea
PubChem CID4240009
Molecular FormulaC26H42N4O3
Molecular Weight458.65 g/mol
Exact Mass458.33
IUPAC Name1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea
SMILESCCCCCCCC(=O)N1CCN(C(=O)C(NC(=O)NCc2ccccc2)C(C)C)CC1C
InChIInChI=1S/C26H42N4O3/c1-5-6-7-8-12-15-23(31)30-17-16-29(19-21(30)4)25(32)24(20(2)3)28-26(33)27-18-22-13-10-9-11-14-22/h9-11,13-14,20-21,24H,5-8,12,15-19H2,1-4H3,(H2,27,28,33)
InChIKeyGKCBSTNIZYKERQ-UHFFFAOYSA-N
XLogP3.93
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 53.93
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-[3-methyl-1-[3-methyl-4-(2-phenylacetyl)piperazin-1-yl]-1-oxobutan-2-yl]dodecanamide
CID 42706737
N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 42707480
N-[3-methyl-1-(3-methyl-4-pentanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 42706669
3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 42706562
3,3-dimethyl-N-[1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 42707484
1-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119167348
N-ethyl-2-methyl-4-[3-methyl-2-(octanoylamino)butanoyl]piperazine-1-carboxamide
CID 42708174
2-chloro-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxopentan-2-yl]acetamide
CID 4316747
1-benzyl-3-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]urea;hydrochloride
CID 119637387
N-benzyl-2-[4-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperazin-1-yl]acetamide
CID 55543585
N-[3-methyl-1-[3-methyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]-1-oxopentan-2-yl]heptanamide
CID 42707667
1-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride
CID 119663275

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea?
The IUPAC name of 1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea (CID 4240009) is 1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea is CCCCCCCC(=O)N1CCN(C(=O)C(NC(=O)NCc2ccccc2)C(C)C)CC1C.
What is the InChIKey of 1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea?
The InChIKey is GKCBSTNIZYKERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O3/c1-5-6-7-8-12-15-23(31)30-17-16-29(19-21(30)4)25(32)24(20(2)3)28-26(33)27-18-22-13-10-9-11-14-22/h9-11,13-14,20-21,24H,5-8,12,15-19H2,1-4H3,(H2,27,28,33).
What are the key properties of 1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea?
1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea has a molecular weight of 458.65 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]urea is sourced from PubChem (CID 4240009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).