1-(2,4-dimethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea

C21H27FN4O3 — CID 3581909

IUPAC1-(2,4-dimethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea
SMILESCOc1ccc(NC(=O)NCCN2CCN(c3ccccc3F)CC2)c(OC)c1
InChIInChI=1S/C21H27FN4O3/c1-28-16-7-8-18(20(15-16)29-2)24-21(27)23-9-10-25-11-13-26(14-12-25)19-6-4-3-5-17(19)22/h3-8,15H,9-14H2,1-2H3,(H2,23,24,27)
InChIKeyVJKLSCVAAPHNSR-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.79
Rot. Bonds7

About 1-(2,4-dimethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea

1-(2,4-dimethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea (PubChem CID 3581909) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea
PubChem CID3581909
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea
SMILESCOc1ccc(NC(=O)NCCN2CCN(c3ccccc3F)CC2)c(OC)c1
InChIInChI=1S/C21H27FN4O3/c1-28-16-7-8-18(20(15-16)29-2)24-21(27)23-9-10-25-11-13-26(14-12-25)19-6-4-3-5-17(19)22/h3-8,15H,9-14H2,1-2H3,(H2,23,24,27)
InChIKeyVJKLSCVAAPHNSR-UHFFFAOYSA-N
XLogP2.79
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea (CID 3581909) is 1-(2,4-dimethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea is COc1ccc(NC(=O)NCCN2CCN(c3ccccc3F)CC2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea?
The InChIKey is VJKLSCVAAPHNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-28-16-7-8-18(20(15-16)29-2)24-21(27)23-9-10-25-11-13-26(14-12-25)19-6-4-3-5-17(19)22/h3-8,15H,9-14H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea?
1-(2,4-dimethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea has a molecular weight of 402.47 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 3581909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).