3-(3-chloro-4-fluorophenyl)-1-[7-(ethylcarbamoylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

C28H38ClFN6O2 — CID 11656805

IUPAC3-(3-chloro-4-fluorophenyl)-1-[7-(ethylcarbamoylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCCNC(=O)Nc1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C28H38ClFN6O2/c1-3-31-27(37)32-22-7-5-20-6-9-24(18-21(20)17-22)36(12-4-11-35-15-13-34(2)14-16-35)28(38)33-23-8-10-26(30)25(29)19-23/h5,7-8,10,17,19,24H,3-4,6,9,11-16,18H2,1-2H3,(H,33,38)(H2,31,32,37)
InChIKeyYUYSYYPQUAIDDZ-UHFFFAOYSA-N
MW545.10 g/mol
LogP4.65
Rot. Bonds8

About 3-(3-chloro-4-fluorophenyl)-1-[7-(ethylcarbamoylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea

3-(3-chloro-4-fluorophenyl)-1-[7-(ethylcarbamoylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 11656805) has the molecular formula C28H38ClFN6O2 and a molecular weight of 545.10 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[7-(ethylcarbamoylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[7-(ethylcarbamoylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID11656805
Molecular FormulaC28H38ClFN6O2
Molecular Weight545.10 g/mol
Exact Mass544.27
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[7-(ethylcarbamoylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCCNC(=O)Nc1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C28H38ClFN6O2/c1-3-31-27(37)32-22-7-5-20-6-9-24(18-21(20)17-22)36(12-4-11-35-15-13-34(2)14-16-35)28(38)33-23-8-10-26(30)25(29)19-23/h5,7-8,10,17,19,24H,3-4,6,9,11-16,18H2,1-2H3,(H,33,38)(H2,31,32,37)
InChIKeyYUYSYYPQUAIDDZ-UHFFFAOYSA-N
XLogP4.65
TPSA79.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.10
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[7-(ethylcarbamoylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[7-(ethylcarbamoylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 11656805) is 3-(3-chloro-4-fluorophenyl)-1-[7-(ethylcarbamoylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[7-(ethylcarbamoylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[7-(ethylcarbamoylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is CCNC(=O)Nc1ccc2c(c1)CC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[7-(ethylcarbamoylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is YUYSYYPQUAIDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClFN6O2/c1-3-31-27(37)32-22-7-5-20-6-9-24(18-21(20)17-22)36(12-4-11-35-15-13-34(2)14-16-35)28(38)33-23-8-10-26(30)25(29)19-23/h5,7-8,10,17,19,24H,3-4,6,9,11-16,18H2,1-2H3,(H,33,38)(H2,31,32,37).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[7-(ethylcarbamoylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
3-(3-chloro-4-fluorophenyl)-1-[7-(ethylcarbamoylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 545.10 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[7-(ethylcarbamoylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 11656805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).