1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

C22H30N4O — CID 58441741

IUPAC1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCN1CCN(c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)CC1
InChIInChI=1S/C22H30N4O/c1-22(2,3)17-5-7-18(8-6-17)23-21(27)24-19-9-11-20(12-10-19)26-15-13-25(4)14-16-26/h5-12H,13-16H2,1-4H3,(H2,23,24,27)
InChIKeyUOCWUMJAUSYKJO-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.38
Rot. Bonds3

About 1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 58441741) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID58441741
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCN1CCN(c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)CC1
InChIInChI=1S/C22H30N4O/c1-22(2,3)17-5-7-18(8-6-17)23-21(27)24-19-9-11-20(12-10-19)26-15-13-25(4)14-16-26/h5-12H,13-16H2,1-4H3,(H2,23,24,27)
InChIKeyUOCWUMJAUSYKJO-UHFFFAOYSA-N
XLogP4.38
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.38
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

1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108992269
1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 2768327
1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108991406
2-methyl-2-(4-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 113198136
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea
CID 48759640
1-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108866230
1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 42663789
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(1,2-oxazol-5-yl)urea
CID 108814112
1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(3,4-dimethylphenyl)urea
CID 1056874
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea
CID 108895148

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 58441741) is 1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is CN1CCN(c2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)CC1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is UOCWUMJAUSYKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-22(2,3)17-5-7-18(8-6-17)23-21(27)24-19-9-11-20(12-10-19)26-15-13-25(4)14-16-26/h5-12H,13-16H2,1-4H3,(H2,23,24,27).
What are the key properties of 1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 366.51 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 58441741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).