1,1,3-trimethyl-3-[4-[4-(4-tritiooxyphenyl)piperazin-1-yl]phenyl]urea

C20H26N4O2 — CID 59890318

IUPAC1,1,3-trimethyl-3-[4-[4-(4-tritiooxyphenyl)piperazin-1-yl]phenyl]urea
SMILES[3H]Oc1ccc(N2CCN(c3ccc(N(C)C(=O)N(C)C)cc3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-21(2)20(26)22(3)16-4-6-17(7-5-16)23-12-14-24(15-13-23)18-8-10-19(25)11-9-18/h4-11,25H,12-15H2,1-3H3/i/hT
InChIKeyOUCLBHQRLMFCIC-MNYXATJNSA-N
MW356.46 g/mol
LogP2.84
Rot. Bonds4

About 1,1,3-trimethyl-3-[4-[4-(4-tritiooxyphenyl)piperazin-1-yl]phenyl]urea

1,1,3-trimethyl-3-[4-[4-(4-tritiooxyphenyl)piperazin-1-yl]phenyl]urea (PubChem CID 59890318) has the molecular formula C20H26N4O2 and a molecular weight of 356.46 g/mol. Its IUPAC name is 1,1,3-trimethyl-3-[4-[4-(4-tritiooxyphenyl)piperazin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1,1,3-trimethyl-3-[4-[4-(4-tritiooxyphenyl)piperazin-1-yl]phenyl]urea
PubChem CID59890318
Molecular FormulaC20H26N4O2
Molecular Weight356.46 g/mol
Exact Mass356.21
IUPAC Name1,1,3-trimethyl-3-[4-[4-(4-tritiooxyphenyl)piperazin-1-yl]phenyl]urea
SMILES[3H]Oc1ccc(N2CCN(c3ccc(N(C)C(=O)N(C)C)cc3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-21(2)20(26)22(3)16-4-6-17(7-5-16)23-12-14-24(15-13-23)18-8-10-19(25)11-9-18/h4-11,25H,12-15H2,1-3H3/i/hT
InChIKeyOUCLBHQRLMFCIC-MNYXATJNSA-N
XLogP2.84
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,3-trimethyl-3-[4-[4-(4-tritiooxyphenyl)piperazin-1-yl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline
CID 59890327
tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 59128304
N-methyl-N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 110753175
N-methyl-N,4-diphenylpiperazine-1-carboxamide
CID 890140
4-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 155453460
4-[4-[4-[bis(phosphanyl)amino]phenyl]piperazin-1-yl]phenol
CID 18738299
N-methyl-3-oxo-N-phenyl-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949403
1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113078712
3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 113385212
N,N-dimethyl-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 138530380
3-benzyl-1-methyl-1-(4-pyrrolidin-1-ylphenyl)urea
CID 110752184
4-[4-(dimethylamino)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 113078773

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethyl-3-[4-[4-(4-tritiooxyphenyl)piperazin-1-yl]phenyl]urea?
The IUPAC name of 1,1,3-trimethyl-3-[4-[4-(4-tritiooxyphenyl)piperazin-1-yl]phenyl]urea (CID 59890318) is 1,1,3-trimethyl-3-[4-[4-(4-tritiooxyphenyl)piperazin-1-yl]phenyl]urea.
What is the SMILES notation for 1,1,3-trimethyl-3-[4-[4-(4-tritiooxyphenyl)piperazin-1-yl]phenyl]urea?
The canonical SMILES for 1,1,3-trimethyl-3-[4-[4-(4-tritiooxyphenyl)piperazin-1-yl]phenyl]urea is [3H]Oc1ccc(N2CCN(c3ccc(N(C)C(=O)N(C)C)cc3)CC2)cc1.
What is the InChIKey of 1,1,3-trimethyl-3-[4-[4-(4-tritiooxyphenyl)piperazin-1-yl]phenyl]urea?
The InChIKey is OUCLBHQRLMFCIC-MNYXATJNSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-21(2)20(26)22(3)16-4-6-17(7-5-16)23-12-14-24(15-13-23)18-8-10-19(25)11-9-18/h4-11,25H,12-15H2,1-3H3/i/hT.
What are the key properties of 1,1,3-trimethyl-3-[4-[4-(4-tritiooxyphenyl)piperazin-1-yl]phenyl]urea?
1,1,3-trimethyl-3-[4-[4-(4-tritiooxyphenyl)piperazin-1-yl]phenyl]urea has a molecular weight of 356.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethyl-3-[4-[4-(4-tritiooxyphenyl)piperazin-1-yl]phenyl]urea is sourced from PubChem (CID 59890318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).