1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea

C23H29ClN4O2 — CID 1056376

IUPAC1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea
SMILESCC(C)(C)CC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C23H29ClN4O2/c1-23(2,3)16-21(29)28-14-12-27(13-15-28)20-10-8-19(9-11-20)26-22(30)25-18-6-4-17(24)5-7-18/h4-11H,12-16H2,1-3H3,(H2,25,26,30)
InChIKeyDPLOBZUTXYVNBE-UHFFFAOYSA-N
MW428.96 g/mol
LogP5.07
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea

1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea (PubChem CID 1056376) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea
PubChem CID1056376
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea
SMILESCC(C)(C)CC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C23H29ClN4O2/c1-23(2,3)16-21(29)28-14-12-27(13-15-28)20-10-8-19(9-11-20)26-22(30)25-18-6-4-17(24)5-7-18/h4-11H,12-16H2,1-3H3,(H2,25,26,30)
InChIKeyDPLOBZUTXYVNBE-UHFFFAOYSA-N
XLogP5.07
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 55.07
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

2-(4-chlorophenoxy)-N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 1056071
1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea
CID 4985094
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 1056059
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]cyclopentanecarboxamide
CID 42663766
1-(4-chlorophenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea
CID 110371137
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583
1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea
CID 110673110
N-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-phenylpropanamide
CID 42767096
N-butyl-4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 4310467
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(4-chlorophenyl)-2-methylpropanamide
CID 90767465
ethyl N'-[[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]carbamimidothioate
CID 72644805
2-chloro-N-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 19099535

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea (CID 1056376) is 1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea is CC(C)(C)CC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea?
The InChIKey is DPLOBZUTXYVNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-23(2,3)16-21(29)28-14-12-27(13-15-28)20-10-8-19(9-11-20)26-22(30)25-18-6-4-17(24)5-7-18/h4-11H,12-16H2,1-3H3,(H2,25,26,30).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea?
1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea has a molecular weight of 428.96 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 1056376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).