3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea

C26H34ClFN4O2 — CID 11612847

IUPAC3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCOc1ccc2c(c1)CCC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C26H34ClFN4O2/c1-30-12-14-31(15-13-30)10-3-11-32(26(33)29-21-6-9-25(28)24(27)18-21)22-7-4-20-17-23(34-2)8-5-19(20)16-22/h5-6,8-9,17-18,22H,3-4,7,10-16H2,1-2H3,(H,29,33)
InChIKeyMGAPZDHHWGSFIH-UHFFFAOYSA-N
MW489.04 g/mol
LogP4.52
Rot. Bonds7

About 3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea

3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 11612847) has the molecular formula C26H34ClFN4O2 and a molecular weight of 489.04 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID11612847
Molecular FormulaC26H34ClFN4O2
Molecular Weight489.04 g/mol
Exact Mass488.24
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCOc1ccc2c(c1)CCC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C26H34ClFN4O2/c1-30-12-14-31(15-13-30)10-3-11-32(26(33)29-21-6-9-25(28)24(27)18-21)22-7-4-20-17-23(34-2)8-5-19(20)16-22/h5-6,8-9,17-18,22H,3-4,7,10-16H2,1-2H3,(H,29,33)
InChIKeyMGAPZDHHWGSFIH-UHFFFAOYSA-N
XLogP4.52
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.04
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-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-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 11612847) is 3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-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-(6-methoxy-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-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea is COc1ccc2c(c1)CCC(N(CCCN1CCN(C)CC1)C(=O)Nc1ccc(F)c(Cl)c1)C2.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is MGAPZDHHWGSFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClFN4O2/c1-30-12-14-31(15-13-30)10-3-11-32(26(33)29-21-6-9-25(28)24(27)18-21)22-7-4-20-17-23(34-2)8-5-19(20)16-22/h5-6,8-9,17-18,22H,3-4,7,10-16H2,1-2H3,(H,29,33).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea?
3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 489.04 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 11612847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).