1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea

C18H28N4O2 — CID 110673110

IUPAC1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea
SMILESCC(=O)N1CCN(c2ccc(NC(=O)NCC(C)(C)C)cc2)CC1
InChIInChI=1S/C18H28N4O2/c1-14(23)21-9-11-22(12-10-21)16-7-5-15(6-8-16)20-17(24)19-13-18(2,3)4/h5-8H,9-13H2,1-4H3,(H2,19,20,24)
InChIKeySBTXKLIFPZAYJA-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.52
Rot. Bonds3

About 1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea

1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea (PubChem CID 110673110) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea.

Molecular Properties

Compound Name1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea
PubChem CID110673110
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea
SMILESCC(=O)N1CCN(c2ccc(NC(=O)NCC(C)(C)C)cc2)CC1
InChIInChI=1S/C18H28N4O2/c1-14(23)21-9-11-22(12-10-21)16-7-5-15(6-8-16)20-17(24)19-13-18(2,3)4/h5-8H,9-13H2,1-4H3,(H2,19,20,24)
InChIKeySBTXKLIFPZAYJA-UHFFFAOYSA-N
XLogP2.52
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
N-[4-(4-acetylpiperazin-1-yl)phenyl]propanamide
CID 711710
1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea
CID 1056376
N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]acetamide
CID 4041939
1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-cyclohexylurea
CID 110369688
1-(2-ethyl-2-hydroxybutyl)-3-(4-piperidin-1-ylphenyl)urea
CID 111103418
1-(2,2-dimethylpropyl)-3-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]urea
CID 110666800
1-(4-aminophenyl)-3-(2,2-dimethylpropyl)urea
CID 61167083
1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 20590526
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea
CID 108895148
1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea
CID 4985094
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(4-methylphenyl)propanamide
CID 110615118

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea?
The IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea (CID 110673110) is 1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea.
What is the SMILES notation for 1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea?
The canonical SMILES for 1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea is CC(=O)N1CCN(c2ccc(NC(=O)NCC(C)(C)C)cc2)CC1.
What is the InChIKey of 1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea?
The InChIKey is SBTXKLIFPZAYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-14(23)21-9-11-22(12-10-21)16-7-5-15(6-8-16)20-17(24)19-13-18(2,3)4/h5-8H,9-13H2,1-4H3,(H2,19,20,24).
What are the key properties of 1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea?
1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea has a molecular weight of 332.45 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea is sourced from PubChem (CID 110673110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).