1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-(2-methylphenyl)urea

C21H27ClN4O2 — CID 2224078

IUPAC1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-(2-methylphenyl)urea
SMILESCOc1ccc(Cl)cc1N1CCN(CCNC(=O)Nc2ccccc2C)CC1
InChIInChI=1S/C21H27ClN4O2/c1-16-5-3-4-6-18(16)24-21(27)23-9-10-25-11-13-26(14-12-25)19-15-17(22)7-8-20(19)28-2/h3-8,15H,9-14H2,1-2H3,(H2,23,24,27)
InChIKeyPBZVAJFSCGGMOF-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.60
Rot. Bonds6

About 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-(2-methylphenyl)urea

1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-(2-methylphenyl)urea (PubChem CID 2224078) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-(2-methylphenyl)urea
PubChem CID2224078
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-(2-methylphenyl)urea
SMILESCOc1ccc(Cl)cc1N1CCN(CCNC(=O)Nc2ccccc2C)CC1
InChIInChI=1S/C21H27ClN4O2/c1-16-5-3-4-6-18(16)24-21(27)23-9-10-25-11-13-26(14-12-25)19-15-17(22)7-8-20(19)28-2/h3-8,15H,9-14H2,1-2H3,(H2,23,24,27)
InChIKeyPBZVAJFSCGGMOF-UHFFFAOYSA-N
XLogP3.60
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-(2-methylphenyl)urea (CID 2224078) is 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-(2-methylphenyl)urea is COc1ccc(Cl)cc1N1CCN(CCNC(=O)Nc2ccccc2C)CC1.
What is the InChIKey of 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-(2-methylphenyl)urea?
The InChIKey is PBZVAJFSCGGMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-16-5-3-4-6-18(16)24-21(27)23-9-10-25-11-13-26(14-12-25)19-15-17(22)7-8-20(19)28-2/h3-8,15H,9-14H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-(2-methylphenyl)urea?
1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-(2-methylphenyl)urea has a molecular weight of 402.93 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 2224078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).