1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea

C22H27FN4O2 — CID 22580835

IUPAC1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea
SMILESO=C(NCCN1CCN(c2ccccc2F)CC1)NC1COc2ccccc2C1
InChIInChI=1S/C22H27FN4O2/c23-19-6-2-3-7-20(19)27-13-11-26(12-14-27)10-9-24-22(28)25-18-15-17-5-1-4-8-21(17)29-16-18/h1-8,18H,9-16H2,(H2,24,25,28)
InChIKeyPFMQISLAPNXWIZ-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.25
Rot. Bonds5

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

1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea (PubChem CID 22580835) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea
PubChem CID22580835
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea
SMILESO=C(NCCN1CCN(c2ccccc2F)CC1)NC1COc2ccccc2C1
InChIInChI=1S/C22H27FN4O2/c23-19-6-2-3-7-20(19)27-13-11-26(12-14-27)10-9-24-22(28)25-18-15-17-5-1-4-8-21(17)29-16-18/h1-8,18H,9-16H2,(H2,24,25,28)
InChIKeyPFMQISLAPNXWIZ-UHFFFAOYSA-N
XLogP2.25
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea (CID 22580835) is 1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea is O=C(NCCN1CCN(c2ccccc2F)CC1)NC1COc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea?
The InChIKey is PFMQISLAPNXWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c23-19-6-2-3-7-20(19)27-13-11-26(12-14-27)10-9-24-22(28)25-18-15-17-5-1-4-8-21(17)29-16-18/h1-8,18H,9-16H2,(H2,24,25,28).
What are the key properties of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea?
1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea has a molecular weight of 398.48 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-3-yl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 22580835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).