1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(2-methoxyphenyl)urea

C21H28N4O2 — CID 5307237

IUPAC1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(2-methoxyphenyl)urea
SMILESCCN1CCN(Cc2ccc(NC(=O)Nc3ccccc3OC)cc2)CC1
InChIInChI=1S/C21H28N4O2/c1-3-24-12-14-25(15-13-24)16-17-8-10-18(11-9-17)22-21(26)23-19-6-4-5-7-20(19)27-2/h4-11H,3,12-16H2,1-2H3,(H2,22,23,26)
InChIKeyYQWDSFWYAYMTCC-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.48
Rot. Bonds6

About 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(2-methoxyphenyl)urea

1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(2-methoxyphenyl)urea (PubChem CID 5307237) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(2-methoxyphenyl)urea
PubChem CID5307237
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(2-methoxyphenyl)urea
SMILESCCN1CCN(Cc2ccc(NC(=O)Nc3ccccc3OC)cc2)CC1
InChIInChI=1S/C21H28N4O2/c1-3-24-12-14-25(15-13-24)16-17-8-10-18(11-9-17)22-21(26)23-19-6-4-5-7-20(19)27-2/h4-11H,3,12-16H2,1-2H3,(H2,22,23,26)
InChIKeyYQWDSFWYAYMTCC-UHFFFAOYSA-N
XLogP3.48
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(2-methoxyphenyl)urea (CID 5307237) is 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(2-methoxyphenyl)urea is CCN1CCN(Cc2ccc(NC(=O)Nc3ccccc3OC)cc2)CC1.
What is the InChIKey of 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(2-methoxyphenyl)urea?
The InChIKey is YQWDSFWYAYMTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-24-12-14-25(15-13-24)16-17-8-10-18(11-9-17)22-21(26)23-19-6-4-5-7-20(19)27-2/h4-11H,3,12-16H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(2-methoxyphenyl)urea?
1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(2-methoxyphenyl)urea has a molecular weight of 368.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 5307237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).