1-tert-butyl-3-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea

C18H29FN4O — CID 18578169

IUPAC1-tert-butyl-3-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCN1CCN(C(CNC(=O)NC(C)(C)C)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H29FN4O/c1-18(2,3)21-17(24)20-13-16(14-5-7-15(19)8-6-14)23-11-9-22(4)10-12-23/h5-8,16H,9-13H2,1-4H3,(H2,20,21,24)
InChIKeyZBDNAKAVFAGELF-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.21
Rot. Bonds4

About 1-tert-butyl-3-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea

1-tert-butyl-3-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea (PubChem CID 18578169) has the molecular formula C18H29FN4O and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea
PubChem CID18578169
Molecular FormulaC18H29FN4O
Molecular Weight336.46 g/mol
Exact Mass336.23
IUPAC Name1-tert-butyl-3-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCN1CCN(C(CNC(=O)NC(C)(C)C)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H29FN4O/c1-18(2,3)21-17(24)20-13-16(14-5-7-15(19)8-6-14)23-11-9-22(4)10-12-23/h5-8,16H,9-13H2,1-4H3,(H2,20,21,24)
InChIKeyZBDNAKAVFAGELF-UHFFFAOYSA-N
XLogP2.21
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-tert-butyl-3-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea (CID 18578169) is 1-tert-butyl-3-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea is CN1CCN(C(CNC(=O)NC(C)(C)C)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-tert-butyl-3-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea?
The InChIKey is ZBDNAKAVFAGELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O/c1-18(2,3)21-17(24)20-13-16(14-5-7-15(19)8-6-14)23-11-9-22(4)10-12-23/h5-8,16H,9-13H2,1-4H3,(H2,20,21,24).
What are the key properties of 1-tert-butyl-3-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea?
1-tert-butyl-3-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea has a molecular weight of 336.46 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 18578169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).